LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5.
|
|
- Ἁλκυόνη Διδώ Αργυριάδης
- 7 χρόνια πριν
- Προβολές:
Transcript
1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 MS No.: CP-ART R1 Optical Response and Gas Sequestration Properties of Metal Cluster Supported Graphene Nanoflakes Debdutta Chakraborty and Pratim Kumar Chattaraj* Department of Chemistry and Centre for Theoretical Studies Indian Institute of Technology, Kharagpur , West Bengal, India * To whom correspondence should be addressed. pkc@chem.iitkgp.ernet.in, Telephone: , Fax: Supplementary Information Table Table S1. Free energy change (ΔG, kcal/mol) and reaction enthalpy change ( H, kcal/mol) at 298K for the process: CO/NO/CH 3 OH + GR/BGR/BNGR CO/NO/GR/BGR/BNGR; ZPE corrected dissociation energy (D 0, kcal/mol) for the dissociation process: CO/NO/GR/BGR/BNGR CO/NO/CH 3 OH + GR/BGR/BNGR; HOMO-LUMO gap (Gap) (in ev), Polarizability ( ) (in a.u. 3 ); most important stabilizing donor-acceptor interaction (E(2)) (in kcal/mol) as given by second order perturbation theory analysis of Fock matrix in the NBO basis for the CO/NO/GR/BGR/BNGR moieties; NBO charges on adsorbate molecules (Q K (Ad)); distance in between the adsorbates and adsorbent (R Ad-Surface ) (in Ǻ); important bond lengths of the CO/NO/CH 3 OH molecules at the adsorbed state on CO/NO/CH 3 (in Ǻ). Systems G H D 0 Gap E(2) Q K (Ad) R Ad- R Ad Surface GR BD C-C to LP* C =0.75 O=- 0.51, C= 0.51 C-C= 3.29 C-O=
2 GR LP N to BD* C-C =0.24 N= 0.21, O= N-C= 3.13 N-O= 1.15 GR BD C-C to BD* O-H =0.78 O=- 0.76, H a =0.49, C=-0.32, H b =0.22, 0.19, 0.19 O-C= 3.26, H a -C= 2.60 O- H a =0.96, C-O= 1.40, C- H b = 1.10 BGR LP* C to LP* B =5.98 O=- 0.51, C= 0.51 C-B= 3.25 C-O= 1.14 BGR LP* B to BD* N-O =16.14 N= 0.24, O= N-B= 2.93 N-O= 1.15 BGR BD C-C to BD* O-H =1.19 O=- 0.77, H a =0.50, C=-0.32, H b =0.21, 0.19, 0.19 H a -C= 2.54, O-C= 3.47 O- H a =0.96, C-O= 1.41, C- H b = 1.09 BNGR LP* C to LP* B =5.60 O=- 0.50, C= 0.51 C-N= 1.14 C-O= 1.14 BNGR LP N to BD* B-N =0.76 N= 0.20, O= N-N= 2.96 N-O= 1.15 BNGR LP O to BD* C-H =9.44 O=- 0.76, H a =0.49, C=-0.33, H b =0.20, 0.20, 0.22 O-B= 3.00, H a -B= 2.96 O- H a =0.96, C-O= 1.42, C- H b =
3 Table S2. NBO charges on M 3 O + moieties (Q K (M 3 O + )); distance in between the O/M centres of the M 3 O + moieties from the host surface (R + M3O -Surface ) (in Ǻ) in the CO/NO/M 3 O + GR/BGR/BNGR complexes. Systems Q K (M 3 O + ) R + M3O -Surface Q Li =0.78, 0.74, 0.82 Li-C= 2.49 Li 3 O + GR Q O =-1.01 Q Li =0.81, 0.88, 0.78 Li-C= 2.49 Li 3 O + GR Q O =-0.98 Q Li =0.81, 0.80, 0.80 Li-C= 2.57 Li 3 O + GR Q O =-1.52 Q Na =0.81, 0.79, 0.83 Na-C= 2.78 Na 3 O + GR Q O =-1.02 Q Na =0.90, 0.87, 0.90 Na-C= 2.69 Na 3 O + GR Q O =-0.57 Q Na =0.87, 0.86, 0.81 Na-C= 2.85 Na 3 O + GR Q O =-1.58 Q K =0.81, 0.83, 0.82 O-C= 2.96 K 3 O + GR Q O =-0.97 Q K =0.89, 0.92, 0.93 K-C= 2.99 K 3 O + GR Q O =-0.66 Q K =0.85, 0.82, 0.86 K-C= 3.20 K 3 O + GR Q O =-1.53 Q Li =0.90, 0.81, 0.72 O-B= 1.58, Li-C Avg = 2.43 Li 3 O + BGR Q O =-1.23 Q Li =0.89, 0.82, 0.79 O-B= 1.59, Li-C Avg = 2.45 Li 3 O + BGR Q O =-1.26 Q Li =0.89, 0.80, 0.85 O-B= 1.57, Li-C Avg = 2.37 Li 3 O + BGR Q O =-1.23 Q Na =0.91, 0.88, 0.83 O-B= 1.55, Na-C Avg = 2.49 Na 3 O + BGR Q O =-1.58 Q Na =0.93, 0.87, 0.88 O-B= 1.53, Na-C Avg = 2.55 Na 3 O + BGR Q O =-1.25 Q Na =0.91, 0.89, 0.92 O-B= 1.54, Na-C Avg = 2.51 Na 3 O + BGR Q O =-1.23 Q K =0.88, 0.90, 0.91 O-B= 1.52, K-C Avg = 2.81 K 3 O + BGR Q O =-1.16 Q K =0.89, 0.92, 0.92 O-B= 3.84, K-C Avg = 3.00 K 3 O + BGR Q O =-0.56 Q K =0.92, 0.93, 0.90 O-B= 1.51, K-C Avg = 2.80 K 3 O + BGR Q O =-1.18 Li 3 O + BNGR Q Li =0.89, 0.90, 0.70 Q O =-1.29 O-B= 1.54, Li-N Avg = 2.14, Li-C= 2.16 Li 3 O + BNGR Q Li =0.82, 0.89, 0.82 Q O =-1.30 O-B= 1.53, Li-N Avg = 2.12, Li-C= 2.21 Li 3 O + BNGR Q Li =0.82, 0.90, 0.84 Q O =-1.30 O-B= 1.53, Li-N Avg = 2.13, Li-C= 2.29 Na 3 O + BNGR Q Na =0.92, 0.87, 0.83 Q O =-1.27 O-B= 1.48, Na-N Avg = 2.47, Na- C= 2.47 Na 3 O + BNGR Q Na =0.93, 0.88, 0.86 Q O =-1.26 O-B= 1.46, Na-N Avg = 2.52, Na- C= 2.65 Na 3 O + BNGR Q Na =0.93, 0.89, 0.88 Q O =-1.27 O-B= 1.48, Na-N Avg = 2.48, Na- C= 2.55 Q K =0.91, 0.88, 0.90 O-B= 1.45, K-N avg = 2.82, K-C= 3
4 K 3 O + BNGR Q O = K 3 O + BNGR Q K =0.92, 0.92, 0.93 Q O =-0.74 O-B= 1.54, K-N= 2.94, K-C= 2.96 K 3 O + BNGR Q K =0.91, 0.90, 0.94 Q O =-1.23 O-B= 1.44, K-N avg = 2.84, K-C= 2.85 Table S3. Electron density descriptors (in a.u.) at the bond critical points (BCP) for the CO/NO/M 3 O + GR/BGR/BNGR moieties. Herein, subscripts MOL-G, M-G, MOL-M, MOL refer to the BCPs belonging to the adsorbate-gr/bgr/bngr, M 3 O + - GR/BGR/BNGR, adsorbate- M 3 O + and adsorbate moieties respectively. Systems BCP ρ(r c ) 2 (r c ) H(r c ) -G(r c )/V(r c ) ELF GR O-C MOL-G 1.28 C-C MOL-G GR O-C MOL-G 1.23 N-C MOL-G 1.19 N-O MOL GR H-C MOL-G 1.30 O-C MOL-G 1.22 O-H MOL BGR C-C MOL-G 1.37 O-C MOL-G BGR N-C MOL-G O-C MOL-G 1.19 N-O MOL BGR C-C MOL-G
5 H-C MOL-G O-H MOL BNGR C-N MOL-G BNGR N-N MOL-G 1.22 N-O MOL BNGR O-N MOL-G 1.06 C-N MOL-G O-H MOL Li 3 O + GR O-C M-G 1.06 Li-C M-G M O-Li MOL-M Li 3 O + GR O-C M-G 1.06 Li-C M-G 1.30 N-O MOL N-O MOL-M O-Li MOL-M O-C M-G 1.04 Li 3 O + GR Li-C M-G O-H MOL O-Li MOL-M
6 H-C MOL-G 1.19 Na 3 O + GR O-C M-G 1.13 Na-C M-G M O-Na MOL-M Na 3 O + GR O-C M-G 1.16 Na-C M-G N-O MOL N-O MOL-M O-C M-G 1.17 Na 3 O + GR Na-C M-G H-O MOL O-Na MOL-M H-O MOL-M K 3 O + GR O-C M-G 1.14 K-C M-G M O-K MOL-M O-C M-G 1.30 K 3 O + GR K-C M-G N-O MOL N-O MOL-M O-C M-G
7 K 3 O + GR K-C M-G 1.34 H-O MOL-M O-K MOL-M O-H MOL Li 3 O + BGR Li-C M-G C-Li MOL-M C-C MOL-G Li 3 O + BGR Li-C M-G N-O MOL O-Li MOL-M 1.35 N-O MOL-M Li 3 O + BGR Li-C M-G O-H MOL O-Li MOL-M H-C MOL-G Na 3 O + BGR Na-C M-G C-Na MOL-M M
8 C-C MOL-G Na 3 O + BGR Na-C MOL-G N-O MOL O-C MOL-G 1.11 N-C MOL-G N-Na MOL-M Na 3 O + BGR Na-C MOL-G O-H MOL O-Na MOL-M H-C MOL-G K 3 O + BGR K-C M-G M O-K MOL-M 1.38 K-C M-G 1.27 K 3 O + BGR N-O MOL N-O MOL-M O-K MOL-M K 3 O + BGR K-C M-G O-H MOL
9 O-K MOL-M H-O MOL - M Li 3 O + BNGR Li-C M-G C-Li MOL-M C-C MOL-G Li 3 O + BNGR Li-C M-G N-O MOL O-Li MOL-M N-Li MOL-M 1.34 N-O MOL-M Li 3 O + BNGR Li-C M-G O-H MOL O-Li MOL-M H-C MOL-G Na 3 O + BNGR Na-C M-G C-Na MOL-M 1.38 O-Na MOL-M Na 3 O + BNGR Na-C M-G
10 N-O MOL N-C MOL-G O-C MOL-G N-Na MOL-M Na 3 O + BNGR Na-C M-G O-H MOL O-Na MOL-M K 3 O + BNGR K-C M-G C-K MOL-M M K 3 O + BNGR K-C M-G 1.27 N-O MOL O-K MOL-M N-O MOL-M K 3 O + BNGR K-C M-G O-H MOL O-K MOL-M H-C MOL-G 1.22 Figures 10
11 Figure S1: Geometrical alignment of the adsorbed moieties at 500 fs where (a) Li 3 O (b) Na 3 O (c) K 3 O (d) Li 3 O and (e) Na 3 O respectively. 11
12 Figure S2: Geometrical alignment of the adsorbed moieties at 500 fs where (a) K 3 O (b) Li 3 O (c) Na 3 O and (d) K 3 O respectively. 12
13 Figure S3. The TDOS plots of (a) GR, (b) BGR and (c) BNGR respectively. 13
14 Figure S4. The TDOS plots of M 3 O where (a) Li 3 O (b) Na 3 O and (c) K 3 O respectively. Here frag1 denotes M 3 O + moieties whereas frag2 denotes GR. The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 14
15 Figure S5. The TDOS plots of M 3 O where (a) Li 3 O (b) Na 3 O and (c) K 3 O respectively. Here frag1 denotes M 3 O + moieties whereas frag2 denotes BGR. The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 15
16 Figure S6. The TDOS plots of M 3 O where (a) Li 3 O (b) Na 3 O and (c) K 3 O respectively. Here frag1 denotes M 3 O + moieties whereas frag2 denotes BNGR. The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 16
17 Figure S7. The TDOS plots of CO/NO/GR where (a) GR, (b) GR and (c) GR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes GR. The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 17
18 Figure S8. The TDOS plots of CO/NO/BGR where (a) BGR, (b) BGR and (c) BGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes BGR. The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 18
19 Figure S9. The TDOS plots of CO/NO/BNGR where (a) BNGR, (b) BNGR and (c) BNGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes BNGR. The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 19
20 Figure S10. The TDOS plots of CO/NO/Li 3 O + GR where (a) Li 3 O + GR, (b) Li 3 O + GR and (c) Li 3 O + GR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes Li 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 20
21 Figure S11. The TDOS plots of CO/NO/Na 3 O + GR where (a) Na 3 O + GR, (b) Na 3 O + GR and (c) Na 3 O + GR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes Na 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 21
22 Figure S12. The TDOS plots of CO/NO/K 3 O + GR where (a) K 3 O + GR, (b) K 3 O + GR and (c) K 3 O + GR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes K 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 22
23 Figure S13. The TDOS plots of CO/NO/Li 3 O + BGR where (a) Li 3 O + BGR, (b) Li 3 O + BGR and (c) Li 3 O + BGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes Li 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 23
24 Figure S14. The TDOS plots of CO/NO/Na 3 O + BGR where (a) Na 3 O + BGR, (b) Na 3 O + BGR and (c) Na 3 O + BGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes Na 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 24
25 Figure S15. The TDOS plots of CO/NO/K 3 O + BGR where (a) K 3 O + BGR, (b) K 3 O + BGR and (c) K 3 O + BGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes K 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 25
26 Figure S16. The TDOS plots of CO/NO/Li 3 O + BNGR where (a) Li 3 O + BNGR, (b) Li 3 O + BNGR and (c) Li 3 O + BNGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes Li 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 26
27 Figure S17. The TDOS plots of CO/NO/Na 3 O + BNGR where (a) Na 3 O + BNGR, (b) Na 3 O + BNGR and (c) Na 3 O + BNGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes Na 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 27
28 Figure S18. The TDOS plots of CO/NO/K 3 O + BNGR where (a) K 3 O + BNGR, (b) K 3 O + BNGR and (c) K 3 O + BNGR respectively. Here frag1 denotes CO/NO/CH 3 OH moieties whereas frag2 denotes K 3 O The vertical line designates the E F whereas the vertical bars represent occupied and virtual orbitals. 28
10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supporting information 10-π-electron arenes à la carte: Structure and Bonding of
Διαβάστε περισσότεραHydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles Sandeep Kumar,
Διαβάστε περισσότεραEnhancing σ/π-type Copper(I) thiophene Interactions by Metal Doping (Metal = Li, Na, K, Ca, Sc)
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Material (ESI) for Dalton Transactions This journal is The
Διαβάστε περισσότεραSupporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information Fluorine Substituent Effect on the Stereochemistry of Catalyzed
Διαβάστε περισσότεραButadiene as a Ligand in Open Sandwich Compounds
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Butadiene as a Ligand in Open Sandwich Compounds Qunchao Fan, a Jia Fu, a Huidong
Διαβάστε περισσότεραSupplementary Information for
Supplentary Information for Aggregation induced blue-shifted ission molecular picture from QM/MM study Qunyan Wu, a Tian Zhang, a Qian Peng,* b Dong Wang, a and Zhigang Shuai* a a Key Loratory of Organic
Διαβάστε περισσότεραSupporting Information
Supporting Information rigin of the Regio- and Stereoselectivity of Allylic Substitution of rganocopper Reagents Naohiko Yoshikai, Song-Lin Zhang, and Eiichi Nakamura* Department of Chemistry, The University
Διαβάστε περισσότεραAn experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 An experimental and theoretical study of the gas phase kinetics of atomic chlorine
Διαβάστε περισσότεραElectronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates
Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates Zhong-Ling Lang, Guo-Chun Yang, Na-Na Ma, Shi-Zheng Wen,
Διαβάστε περισσότεραEngineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design
Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes Through Excited State Design Supplementary Information Julia Romanova 1, Yousif Sadik 1, M. R. Ranga Prabhath 1,,
Διαβάστε περισσότεραNitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate Schiff base Ligand
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information to the paper Theoretical Insights into the Separation
Διαβάστε περισσότεραSupporting Information. A Combined Crossed Molecular Beams and ab Initio Investigation on the Formation of Vinylsulfidoboron (C 2 H
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting Information for A Combined Crossed Molecular Beams and ab Initio Investigation
Διαβάστε περισσότεραCarbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose
New J. Chem ELECTRONIC SUPPLEMENTARY INFORMATION Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose Luis Miguel Azofra,*, María Mar Quesada-Moreno, Ibon Alkorta,
Διαβάστε περισσότεραComputational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based
Διαβάστε περισσότεραTable of Contents 1 Supplementary Data MCD
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information for Magnetic circular dichroism and density functional theory
Διαβάστε περισσότεραELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv.
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 ELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv. Studies of molecular structure, hydrogen bonding
Διαβάστε περισσότεραDipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides
Supplementary Material for Dipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides Christopher L. Moss, a Thomas W. Chung, a Jean A. Wyer, b Steen Brøndsted Nielsen,
Διαβάστε περισσότεραManuscript submitted to the Journal of the American Society for Mass Spectrometry, September 2011.
The Early Life of a Peptide Cation-Radical. Ground and Excited-State Trajectories of Electron-Based Peptide Dissociations During the First 330 Femtoseconds Christopher L. Moss, Wenkel Liang, Xiaosong Li,*
Διαβάστε περισσότεραZebra reaction or the recipe for heterodimeric zinc complexes synthesis
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 05 Supporting Information Zebra reaction or the recipe for heterodimeric zinc complexes synthesis
Διαβάστε περισσότεραSupporting Information. Introduction of a α,β-unsaturated carbonyl conjugated pyrene-lactose hybrid
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 16 Supporting Information Introduction of a α,β-unsaturated carbonyl conjugated pyrene-lactose hybrid
Διαβάστε περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information (ESI) CPh 3 as a functional group in P-heterocyclic
Διαβάστε περισσότεραstability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl
Electronic Supplementary Data A theoretical investigation on the cooperativity effect, reduced density gradient, stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl Jiang-Bo Xie
Διαβάστε περισσότεραSupporting Information
SUPPORTING INFORMATION FOR: Trialkylstibine complexes of boron, aluminium, gallium and indium trihalides: synthesis, properties and bonding Victoria K. Greenacre, William Levason and Gillian Reid Chemistry,
Διαβάστε περισσότεραSupporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information Crown Ether Complexes of Actinyls: A Computational Assessment
Διαβάστε περισσότεραElectronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. Supplementary to Theoretical Study on the Gas Adsorption Capacity and
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
Διαβάστε περισσότεραUncovering the impact of capsule shaped amine-type ligands on. Am(III)/Eu(III) separation
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Uncovering the impact of capsule shaped amine-type ligands on Am(III)/Eu(III) separation
Διαβάστε περισσότεραElectronic supplementary information (ESI) Bodipy functionalized ortho-carborane dyads for low-energy photosensitization
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Electronic supplementary information (ESI) Bodipy functionalized ortho-carborane dyads
Διαβάστε περισσότεραSupplementary materials
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Supplementary materials Synthesis, Photophysical Properties and Application in Organic Light
Διαβάστε περισσότεραElectronic Supplementary Information:
Electronic Supplementary Information: 2 6 5 7 2 N S 3 9 6 7 5 2 S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide 3 0.6 0. absorbance 0.2 0.0 0.5 0.0 0.05 0.00 N 2 Ar km/mol
Διαβάστε περισσότεραHeterobimetallic Pd-Sn Catalysis: Michael Addition. Reaction with C-, N-, O-, S- Nucleophiles and In-situ. Diagnostics
Supporting Information (SI) Heterobimetallic Pd-Sn Catalysis: Michael Addition Reaction with C-, N-, -, S- Nucleophiles and In-situ Diagnostics Debjit Das, a Sanjay Pratihar a,b and Sujit Roy c * a rganometallics
Διαβάστε περισσότεραDepartment of Chemical Organic Technology and Petrochemistry, Silesian University of Technology, Krzywoustego 4, Gliwice, Poland
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Tuning the photophysical properties of 4 -subsituted terpyridines - experimental
Διαβάστε περισσότεραSupporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling
Supporting Information To Microhydration of caesium compounds: Cs, CsOH, CsI and Cs 2 I 2 complexes with one to three H 2 O molecules of nuclear safety interest Journal of Molecular Modeling Mária Sudolská
Διαβάστε περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Information (ESI) Lanthanide metal-organic frameworks constructed by asymmetric 2-nitro-biphenyl-4,4 -dicarboxylate ligand: syntheses, structures, luminescence and magnetic investigations
Διαβάστε περισσότεραMean bond enthalpy Standard enthalpy of formation Bond N H N N N N H O O O
Q1. (a) Explain the meaning of the terms mean bond enthalpy and standard enthalpy of formation. Mean bond enthalpy... Standard enthalpy of formation... (5) (b) Some mean bond enthalpies are given below.
Διαβάστε περισσότεραHeavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative cleavage of cyclic ethers. Supporting Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative
Διαβάστε περισσότεραchlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX
σ-donor/acceptor confused ligands: The case of a chlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX 77843-3255. *To whom correspondence
Διαβάστε περισσότεραMolecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: A combined DFT and AIM approach
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015 Molecular structure, spectral
Διαβάστε περισσότεραSupporting Information
Supporting Information Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer Zhuo Wang *,, Yuzhi Chen, Hui Zhang, Yawen Li, Yufan Ma, Jia Huang, Xiaolei Liu, Fang
Διαβάστε περισσότεραThe effect of curcumin on the stability of Aβ. dimers
The effect of curcumin on the stability of Aβ dimers Li Na Zhao, See-Wing Chiu, Jérôme Benoit, Lock Yue Chew,, and Yuguang Mu, School of Physical and Mathematical Sciences, Nanyang Technological University,
Διαβάστε περισσότεραSolvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine
Solvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine S.J. KOYAMBO-KONZAPA a, A. MINGUIRBARA b, M. NSANGOU c, a Centre for Atomic, Molecular physics and Quantum
Διαβάστε περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information (ESI) Cyclopentadienyl iron dicarbonyl (CpFe(CO) 2 ) derivatives
Διαβάστε περισσότεραJanuary 22, University of Minnesota, Minneapolis, Minnesota , USA
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 S-1 ELECTRONIC SUPPLEMENTARY INFORMATION January 22, 2017 Reaction of SO 2 with
Διαβάστε περισσότεραSupporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 Twisting of Conjugated Oligomers and Polymers: Case Study of Oligo- and Polythiophene Sanjio S. Zade and Michael
Διαβάστε περισσότεραNovel electroluminescent donor-acceptors based on dibenzo[a,c]phenazine as
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016 Novel electroluminescent donor-acceptors
Διαβάστε περισσότεραCollege of Life Science, Dalian Nationalities University, Dalian , PR China.
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Postsynthetic modification
Διαβάστε περισσότεραElectronic Supplementary Information for Dalton Transactions. Supplementary Data
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information for Dalton Transactions Supplementary Data Synthesis,
Διαβάστε περισσότεραSupporting Information
Supporting Information Aluminum Complexes of N 2 O 2 3 Formazanate Ligands Supported by Phosphine Oxide Donors Ryan R. Maar, Amir Rabiee Kenaree, Ruizhong Zhang, Yichen Tao, Benjamin D. Katzman, Viktor
Διαβάστε περισσότεραSupporting Information for Substituent Effects on the Properties of Borafluorenes
Supporting Information for Substituent Effects on the Properties of Borafluorenes Mallory F. Smith, S. Joel Cassidy, Ian A. Adams, Monica Vasiliu, Deidra L. Gerlach, David Dixon*, Paul A. Rupar* Department
Διαβάστε περισσότεραTable 1: Bond lengths (in Å) of rare-gas dimers without counterpoise correction for BSSE. a Method He 2 Ne 2 Ar 2 Kr 2 HeNe HeAr HeKr NeAr NeKr ArKr MSE MUE Reference 2.97 b 3.09 b 3.76 b 4.01 b 3.03 c
Διαβάστε περισσότεραhttp://doc.rero.ch To whom correspondence should be addressed: Dr. Beat Schwaller, Unit of Anatomy,
Published in "" which should be cited to refer to this work. Calretinin is essential for mesothelioma cell growth/survival in vitro: a potential new target for malignant mesothelioma therapy? Anatomy,
Διαβάστε περισσότεραof the methanol-dimethylamine complex
Electronic Supplementary Information for: Fundamental and overtone virational spectroscopy, enthalpy of hydrogen ond formation and equilirium constant determination of the methanol-dimethylamine complex
Διαβάστε περισσότεραTable S1 Selected bond lengths [Å] and angles [ ] for complexes 1 8. Complex 1. Complex 2. Complex 3. Complex 4. Complex 5.
Table S1 Selected bond lengths [Å] and angles [ ] for complexes 1 8. Complex 1 Zn(1) O(1) 1.969(2) Zn(1) O(5) 1.989(3) Zn(1) O(6) 1.930(3) Zn(1) O(4) a 1.954(4) Zn(1) O(3) a 2.519(25) O(6) Zn(1) O(4) a
Διαβάστε περισσότεραTechnical Information T-9100 SI. Suva. refrigerants. Thermodynamic Properties of. Suva Refrigerant [R-410A (50/50)]
d Suva refrigerants Technical Information T-9100SI Thermodynamic Properties of Suva 9100 Refrigerant [R-410A (50/50)] Thermodynamic Properties of Suva 9100 Refrigerant SI Units New tables of the thermodynamic
Διαβάστε περισσότεραKey Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 KPb 2 (PO 3 ) 5 : A Novel Nonlinear Optical Lead Polyphosphate with Short
Διαβάστε περισσότεραSelecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State
Supporting Information Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State Mónia A. R. Martins, 1,2 Pedro J. Carvalho, 1 André M. Palma, 1
Διαβάστε περισσότεραDuPont Suva 95 Refrigerant
Technical Information T-95 SI DuPont Suva refrigerants Thermodynamic Properties of DuPont Suva 95 Refrigerant (R-508B) The DuPont Oval Logo, The miracles of science, and Suva, are trademarks or registered
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Polymer hemistry This journal is The Royal Society of hemistry 2011 Phosphoric and Phosphoramidic Acids as Bifunctional atalysts for the Ring-pening Polymerization
Διαβάστε περισσότεραSi + Al Mg Fe + Mn +Ni Ca rim Ca p.f.u
.6.5. y = -.4x +.8 R =.9574 y = - x +.14 R =.9788 y = -.4 x +.7 R =.9896 Si + Al Fe + Mn +Ni y =.55 x.36 R =.9988.149.148.147.146.145..88 core rim.144 4 =.6 ±.6 4 =.6 ±.18.84.88 p.f.u..86.76 y = -3.9 x
Διαβάστε περισσότεραFigure 1 T / K Explain, in terms of molecules, why the first part of the graph in Figure 1 is a line that slopes up from the origin.
Q1.(a) Figure 1 shows how the entropy of a molecular substance X varies with temperature. Figure 1 T / K (i) Explain, in terms of molecules, why the entropy is zero when the temperature is zero Kelvin.
Διαβάστε περισσότεραDivergent synthesis of various iminocyclitols from D-ribose
Electronic Supplementary Material (ESI) for rganic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 205 Divergent synthesis of various iminocyclitols from D-ribose Ramu Petakamsetty,
Διαβάστε περισσότεραDuPont Suva 95 Refrigerant
Technical Information T-95 ENG DuPont Suva refrigerants Thermodynamic Properties of DuPont Suva 95 Refrigerant (R-508B) The DuPont Oval Logo, The miracles of science, and Suva, are trademarks or registered
Διαβάστε περισσότεραSupporting Information. Generation Response. Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi , China. China , USA
Supporting Information Pb 3 B 6 O 11 F 2 : A First Noncentrocentric Lead Fluoroborate with Large Second Harmonic Generation Response Hongyi Li, a Hongping Wu, a * Xin Su, a Hongwei Yu, a,b Shilie Pan,
Διαβάστε περισσότεραSupporting information
Electronic Supplementary Material (ESI) for Green Chemistry. This journal is The Royal Society of Chemistry 204 Supporting information Palladium nanoparticles supported on triazine functionalised mesoporous
Διαβάστε περισσότεραDuPont Suva. DuPont. Thermodynamic Properties of. Refrigerant (R-410A) Technical Information. refrigerants T-410A ENG
Technical Information T-410A ENG DuPont Suva refrigerants Thermodynamic Properties of DuPont Suva 410A Refrigerant (R-410A) The DuPont Oval Logo, The miracles of science, and Suva, are trademarks or registered
Διαβάστε περισσότεραQuantum dot sensitized solar cells with efficiency over 12% based on tetraethyl orthosilicate additive in polysulfide electrolyte
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is The Royal Society of Chemistry 2017 Supplementary Information (SI) Quantum dot sensitized solar cells with
Διαβάστε περισσότερα2. Chemical Thermodynamics and Energetics - I
. Chemical Thermodynamics and Energetics - I 1. Given : Initial Volume ( = 5L dm 3 Final Volume (V = 10L dm 3 ext = 304 cm of Hg Work done W = ext V ext = 304 cm of Hg = 304 atm [... 76cm of Hg = 1 atm]
Διαβάστε περισσότεραCopper-catalyzed formal O-H insertion reaction of α-diazo-1,3-dicarb- onyl compounds to carboxylic acids with the assistance of isocyanide
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Copper-catalyzed formal O-H insertion reaction of α-diazo-1,3-dicarb- onyl compounds to carboxylic
Διαβάστε περισσότεραPhoto-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond
Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond Ken-ichi Yamashita, Kei-ichi Sato, Masaki Kawano and Makoto Fujita* Contents; Figure S1.
Διαβάστε περισσότεραSupporting Information
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2014 Supporting Information Heteroleptic Platinum(II) NHC Complexes with a C^C*
Διαβάστε περισσότεραELECTRONIC SUPPORTING INFORMATION
ELECTRONIC SUPPORTING INFORMATION Spectroscopic signatures of the carbon buckyonions C 60 @C 180 and C 60 @C 240 : a dispersion-corrected DFT study. Girolamo Casella, a Alessandro Bagno a and Giacomo Saielli*
Διαβάστε περισσότεραSupporting information. An unusual bifunctional Tb-MOF for highly sensing of Ba 2+ ions and remarkable selectivities of CO 2 /N 2 and CO 2 /CH 4
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is The Royal Society of Chemistry 2015 Supporting information An unusual bifunctional Tb-MOF for highly sensing
Διαβάστε περισσότεραEnantioselective Organocatalytic Michael Addition of Isorhodanines. to α, β-unsaturated Aldehydes
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Enantioselective Organocatalytic Michael Addition of Isorhodanines to α,
Διαβάστε περισσότεραSupporting Information
Supporting Information Wiley-VCH 27 69451 Weinheim, Germany Supplementary Figure 1. Synthetic results as detected by XRD (Cu-Kα). Simulation pattern of MCM-68 Relative Intensity / a.u. YNU-2P Conventional
Διαβάστε περισσότεραSupporting information. Influence of Aerosol Acidity on the Chemical Composition of Secondary Organic Aerosol from β caryophyllene
Supporting information Influence of Aerosol Acidity on the Chemical Composition of Secondary Organic Aerosol from β caryophyllene M. N. Chan 1, J. D. Surratt 2,*, A. W. H. Chan 2,**, K. Schilling 2, J.
Διαβάστε περισσότερα# Institute of Chemistry of the Academy of Sciences of Republic of Moldova, Academiei Str. 3,
Supporting Information for Vanadium(V) complexes with substituted 1,5-bis(2- hydroxybenzaldehyde)carbohydrazones and their use as catalyst precursors in oxidation of cyclohexane Diana Dragancea, # Natalia
Διαβάστε περισσότεραSupporting Information: Design principles for α-tocopherol analogues
Supplementary Material for Organic & Biomolecular Chemistry This journal is The Royal Society of Chemistry 2005 Supporting Information: Design principles for α-tocopherol analogues David Shanks,* a Håkan
Διαβάστε περισσότεραPatrycja Miszczyk, Dorota Wieczorek, Joanna Gałęzowska, Błażej Dziuk, Joanna Wietrzyk and Ewa Chmielewska. 1. Spectroscopic Data.
; doi:10.3390/molecules22020254 S1 of S23 Supplementary Materials: Reaction of 3-Amino-1,2,4-Triazole with Diethyl Phosphite and Triethyl Orthoformate: Acid-Base Properties and Antiosteoporotic Activities
Διαβάστε περισσότεραSupporting Information. Evaluation of spin-orbit couplings with. linear-response TDDFT, TDA, and TD-DFTB
Supporting Information Evaluation of spin-orbit couplings with linear-response TDDFT, TDA, an TD-DFTB Xing Gao, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti, Walter Thiel Table of Contents
Διαβάστε περισσότεραComparison of carbon-sulfur and carbon-amine bond in therapeutic drug: -S-aromatic heterocyclic podophyllum derivatives display antitumor activity
Comparison of carbon-sulfur and carbon-amine bond in therapeutic drug: -S-aromatic heterocyclic podophyllum derivatives display antitumor activity Jian-Long Li 1,a, Wei Zhao 1,a, Chen Zhou 1,a, Ya-Xuan
Διαβάστε περισσότεραFused Bis-Benzothiadiazoles as Electron Acceptors
Fused Bis-Benzothiadiazoles as Electron Acceptors Debin Xia, a,b Xiao-Ye Wang, b Xin Guo, c Martin Baumgarten,*,b Mengmeng Li, b and Klaus Müllen*,b a MIIT Key Laboratory of ritical Materials Technology
Διαβάστε περισσότεραSupporting Information
Supporting Information On the Ambiguity of 1,3,2-Benzodiazaboroles as Donor/Acceptor unctionalities in Luminescent Molecules Lothar Weber *[a], Johannes Halama [a], Kenny Hanke [a], Lena Böhling [a], Andreas
Διαβάστε περισσότεραMetal-free Oxidative Coupling of Amines with Sodium Sulfinates: A Mild Access to Sulfonamides
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Supporting information for Metal-free Oxidative Coupling of Amines with Sodium Sulfinates:
Διαβάστε περισσότεραSupporting Information
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2018 Supporting Information Crotonols A and B, Two Rare Tigliane Diterpenoid
Διαβάστε περισσότεραExtremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge
Supporting Information Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge Małgorzata Domagała*, Aneta Lutyńska, Marcin Palusiak Theoretical and Structural Chemistry Group,
Διαβάστε περισσότεραSupporting Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Supporting Information Abnormal N-Heterocyclic Carbene Based Nickel Complex for Catalytic
Διαβάστε περισσότεραA facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes
Διαβάστε περισσότεραDecomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms Supporting Information
Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms Supporting Information a David Furman *, a Ronnie Kosloff, a Faina Dubnikova, b Sergey V. Zybin,
Διαβάστε περισσότεραSUPPLEMENTARY DATA. Waste-to-useful: Biowaste-derived heterogeneous catalyst for a green and sustainable Henry reaction
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 209 SUPPLEMENTARY DATA Waste-to-useful:
Διαβάστε περισσότεραD-Glucosamine-derived copper catalyst for Ullmann-type C- N coupling reaction: theoretical and experimental study
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 D-Glucosamine-derived copper catalyst for Ullmann-type C- N coupling reaction: theoretical
Διαβάστε περισσότεραCopper(II) complexes of salicylaldehydes and 2 hydroxyphenones: Synthesis, Structure,
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Copper(II) complexes of salicylaldehydes and 2 hydroxyphenones: Synthesis, Structure, Thermal
Διαβάστε περισσότεραSupporting Information for. Department of Chemistry, Vanderbilt University, Nashville, TN 37235
Supporting Information for Functional Group Transformations in Derivatives of 1,4-Dihydrobenzo[1,2,4]triazinyl Radical Agnieszka Bodzioch, a, Minyan Zheng, a Piotr Kaszyński, a,b * Greta Utecht a a Organic
Διαβάστε περισσότεραA new ent-kaurane diterpene from Euphorbia stracheyi Boiss
SUPPLEMENTARY MATERIAL A new ent-kaurane diterpene from Euphorbia stracheyi Boiss Tie Liu a, Qian Liang a,b, Na-Na Xiong a, Lin-Feng Dai a, Jun-Ming Wang a,b, Xiao-Hui Ji c, Wen-Hui Xu a, * a Key Laboratory
Διαβάστε περισσότεραSUPPLEMENTARY INFORMATION
Capture of Elusive Hydroxymethylene and its Fast Disappearance through Tunnelling Peter R. Schreiner a, Hans Peter Reisenauer a, Frank Pickard b, Andrew C. Simmonett b, Wesley D. Allen b, Edit Mátyus c
Διαβάστε περισσότεραSupplementary Appendix
Supplementary Appendix Measuring crisis risk using conditional copulas: An empirical analysis of the 2008 shipping crisis Sebastian Opitz, Henry Seidel and Alexander Szimayer Model specification Table
Διαβάστε περισσότερα1 1 1 2 1 2 2 1 43 123 5 122 3 1 312 1 1 122 1 1 1 1 6 1 7 1 6 1 7 1 3 4 2 312 43 4 3 3 1 1 4 1 1 52 122 54 124 8 1 3 1 1 1 1 1 152 1 1 1 1 1 1 152 1 5 1 152 152 1 1 3 9 1 159 9 13 4 5 1 122 1 4 122 5
Διαβάστε περισσότεραReview: Molecules = + + = + + Start with the full Hamiltonian. Use the Born-Oppenheimer approximation
Review: Molecules Start with the full amiltonian Ze e = + + ZZe A A B i A i me A ma ia, 4πε 0riA i< j4πε 0rij A< B4πε 0rAB Use the Born-Oppenheimer approximation elec Ze e = + + A A B i i me ia, 4πε 0riA
Διαβάστε περισσότεραSUPPLEMENTAL INFORMATION. Fully Automated Total Metals and Chromium Speciation Single Platform Introduction System for ICP-MS
Electronic Supplementary Material (ESI) for Journal of Analytical Atomic Spectrometry. This journal is The Royal Society of Chemistry 2018 SUPPLEMENTAL INFORMATION Fully Automated Total Metals and Chromium
Διαβάστε περισσότεραFree Radical Initiated Coupling Reaction of Alcohols and. Alkynes: not C-O but C-C Bond Formation. Context. General information 2. Typical procedure 2
Free Radical Initiated Coupling Reaction of Alcohols and Alkynes: not C-O but C-C Bond Formation Zhongquan Liu,* Liang Sun, Jianguo Wang, Jie Han, Yankai Zhao, Bo Zhou Institute of Organic Chemistry, Gannan
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Information What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Co(II) Single-ion Magnets? Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K
Διαβάστε περισσότερα