Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles
|
|
|
- Ευφρανωρ Βιτάλης
- 5 χρόνια πριν
- Προβολές:
Transcript
1 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, Rohit Y. Sathe, and T. J. Dhilip Kumar* Department of Chemistry Indian Institute of Technology Ropar Rupnagar , India * - S-1
2 Figure S1: Optimized geometries: (a) MeCXP, (b) MeCXP-Ti 4, (c) MeCXP-Ti 4-4H 2, (d) MeCXP-Ti 4-8H 2, (e) MeCXP-Ti 4-12H 2 and (f) MeCXP-Ti 4-16H 2 systems. Figure S2: Two pyrrole rings of each CXP bonded with Ti metal as a sandwich type structure with 3 physisorbed H 2 molecule on sandwiched Ti. S-2
3 Figure S3: Top and bottom views of charge generation of electrostatic potential map of MeCXP, MeCXP-Ti 4 and MeCX-Ti 4-nH 2 systems (n = 4, 8, 12 and 16). The units used in e/ȧ 3 Figure S4: Hirshfeld Charges of Ti, chemisorbed hydrogen (Hc) and physisorbed hydrogen (Hp) of MeCXP-Ti 4-nH 2 system (where n = 4, 8, 12 and 16). 0.3 Hirshfeld charges (eu) Ti Hc Hp Number of H 2 molecules adsorbed S-3
4 Figure S5: Snap-shots of MD simulation of H 2 trapped on MeCXPTi 4-16H 2 at the temperatures of (a) 200 K, (b) 273 K, (c) 373K, and (d) 473 K. Table S1: The bond distance between Ti metal and center of pyrrole ring of MeCXP ring (Ti-Pc), Ti and chemisorbed hydrogen (Ti-Hc), Ti and physisorbed hydrogen (Ti-Hp) chemisorbed hydrogen (Hc-Hc) and physisorbed hydrogen distance (Hp-Hp). These are average bond distances measured in angstrom (Ȧ). System Ti-R c Ti-H c Ti-H p H c-h c H p-h p MeCXP-Ti MeCXP-Ti 4-4H MeCXP-Ti 4-8H MeCXP-Ti 4-12H MeCXP-Ti 4-16H S-4
5 Table S2: Calculated hardness (η), electrophilicity (ω), HOMO-LUMO energy gap (E g) and average adsorption energy (E ad), sequential desorption energy (E de) of all hydrogen trapped MeCXP-Ti 4 systems. All these calculated energies provided in ev. The hydrogen wt % is also given. System η ω E g E ad E de H wt % MeCXP-Ti MeCXP-Ti 4-4H MeCXP-Ti 4-8H MeCXP-Ti 4-12H MeCXP-Ti 4-16H Table S3: Calculated Adsorption energy of CXP-Ti 4-nH 2 (n = 4, 8, 12 and 16 H 2) M06/ G(d,p) M06/6-311G(d,p) S. No. System Adsorption Energy (ev) Adsorption Energy (ev) 1 CXP-Ti 4-4H CXP-Ti 4-8H CXP-Ti 4-12H CXP-Ti 4-16H Table S4: Values of various bond moments for CXP their Ti decorated derivatives and H 2 adsorbed derivatives done by M06/6-311G(d,p) method 1. CXP Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= S-5
6 XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= CXP-Ti 4 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= CXP-Ti 4-4H 2 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= S-6
7 XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= CXP-Ti 4-8H 2 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= CXP-Ti 4-12H 2 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): S-7
8 XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= CXP-Ti 4-16H 2 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= Table S5: Values of various bond moments for MeCXP, their Ti decorated derivatives and H 2 adsorbed derivatives done by M06/6-311G(d,p) method 1. MeCXP Dipole moment (Debye): X= Y= Z= Total= S-8
9 Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= MeCXP-Ti 4 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= MeCXP-Ti 4-4H 2 Dipole moment (Debye): X= Y= Z= Total= S-9
10 Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= MeCXP-Ti 4-8H 2 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= MeCXP-Ti 4-12H 2 Dipole moment (Debye): S-10
11 X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= MeCXP-Ti 4-16H 2 Dipole moment (Debye): X= Y= Z= Total= Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (Debye-Ang 2 ): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (Debye-Ang 3 ): XXXX= YYYY= ZZZZ= XXXY= XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= S-11
12 Vibrational frequency analysis Calix[4]pyrrole Table S6: Vibrational frequencies (cm -1 ) of optimized CXP Table S7: Vibrational frequencies (cm -1 ) of optimized CXP-Ti S-12
13 Table S8: Vibrational frequencies (cm -1 ) of optimized CXP-Ti 4-4H S-13
14 S-14
15 Table S9: Vibrational frequencies (cm -1 ) of optimized CXP-Ti 4-8H S-15
16 Table S10: Vibrational frequencies (cm -1 ) of optimized CXP-Ti 4-12H S-16
17 Table S11: Vibrational frequencies (cm -1 ) of optimized CXP-Ti 4-16H S-17
18 S-18
19 Table S12: Vibrational frequencies (cm -1 ) of optimized MeCXP S-19
20 Table S13: Vibrational frequencies (cm -1 ) of optimized MeCXP-Ti S-20
21 S-21
22 Table S14: Vibrational frequencies (cm -1 ) of optimized MeCXP-Ti 4-4H S-22
23 Table S15: Vibrational frequencies (cm -1 ) of optimized MeCXP-Ti 4-8H S-23
24 S-24
25 Table S16: Vibrational frequencies (cm -1 ) of optimized MeCXP-Ti 4-12H S-25
26 S-26
27 Table S17: Vibrational frequencies (cm -1 ) of optimized MeCXP-Ti 4-16H S-27
28 S-28
29 Coordinates of optimized geometries of Ti decorated Octmethylcalix[4]pyrrole (MeCXP), calix[4]pyrrole (CXP) and their H 2 Trapped analogues Table S18: Optimized Structure of CXP system (C 20H 20N 4) C C C C C C C C C C C C C C C C C C C C H H S-29
30 H H H H H H H H H H H H H H N H N H N N H H Table S19: Optimized Structure of CXP-Ti 4 system (C 20H 20N 4Ti 4) C C C C C C C C C C C C C C C C C C C C H H H H H H S-30
31 H H H H H H H H H H N H N H N N H H Ti Ti Ti Ti Table S20: Optimized Structure of CXP-Ti 4-4H 2 system (C 20H 20N 4Ti 4-H 8) C C C C C C C C C C C C C C C C C C C C H H H H H H S-31
32 H H H H H H H H H H N H N H N N H H Ti Ti Ti Ti H H H H H H H H Table S21: Optimized Structure of CXP-Ti 4-8H 2 system (C 20H 20N 4Ti 4-H 16) C C C C C C C C C C C C C C C C C C S-32
33 C C H H H H H H H H H H H H H H H H N H N H N N H H Ti Ti Ti Ti H H H H H H H H H H H H H H H H Table S22: Optimized Structure of CXP-Ti 4-12H 2 system (C 20H 20N 4Ti 4-H 24) C C S-33
34 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H N H N H N N H H Ti Ti Ti Ti H H H H H S-34
35 H H H H H H H H H H H H H H H H H H H Table S23: Optimized Structure of CXP-Ti 4-16H 2 system (C 20H 20N 4Ti 4-H 32) C C C C C C C C C C C C C C C C C C C C H H H H H H H H H S-35
36 H H H H H H H N H N H N N H H Ti Ti Ti Ti H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H S-36
Butadiene 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
LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 MS No.: CP-ART-03-2016-002134.R1 Optical Response and Gas Sequestration Properties
Molecular 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
Nitric 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
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
Supporting 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
Supporting 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
Table 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. Complex 2. Complex 3. Complex 4. Complex 5.](/thumbs/65/53614116.jpg "Table 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
Electronic 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
An 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
Supplementary materials. Mode Analysis. Matthias M. N. Wolf, Christian Schumann, Ruth Groß, Tatiana Domratcheva 1 and Rolf. Diller
Supplementary materials Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis Matthias M. N. Wolf, Christian Schumann, Ruth Groß, Tatiana Domratcheva
Engineering 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,,
Computational 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
Supporting 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
Supporting 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,
Supplementary 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
Enhancing 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
Novel electroluminescent donor-acceptors based on dibenzo[a,c]phenazine as
![Novel electroluminescent donor-acceptors based on dibenzo[a,c]phenazine as](/thumbs/92/107849210.jpg "Novel 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
ELECTRONIC 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
of 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
Electronic 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,
Dipole-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,
Key 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
Supporting 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
Supplemental Material for A structural distortion induced magneto-elastic locking in Sr 2 IrO 4 revealed through nonlinear optical harmonic generation
Supplemental Material for A structural distortion induced magneto-elastic locking in Sr 2 IrO 4 revealed through nonlinear optical harmonic generation D. H. Torchinsky, 1, 2 H. Chu, 1, 3 L. Zhao, 1, 2
Supporting 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
Electronic structure and spectroscopy of HBr and HBr +
Electronic structure and spectroscopy of HBr and HBr + Gabriel J. Vázquez 1 H. P. Liebermann 2 H. Lefebvre Brion 3 1 Universidad Nacional Autónoma de México Cuernavaca México 2 Universität Wuppertal Wuppertal
stability 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
Electronic 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
Table 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
Manuscript 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,*
Electronic 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
Supplementary Materials for. Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides
Supplementary Materials for Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides Indrek Kalvet, a Karl J. Bonney, a and Franziska Schoenebeck a * a Institute of Organic
Supporting Information for: electron ligands: Complex formation, oxidation and
Supporting Information for: The diverse reactions of PhI(OTf) 2 with common 2- electron ligands: Complex formation, oxidation and oxidative coupling Thomas P. Pell, Shannon A. Couchman, Sara Ibrahim, David
January 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
Supporting 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
Fused 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
Carbohydrates 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,
Supplementary Information Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes
Supplementary Information Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes Nathalia B. D. Lima [a], José Diogo L. Dutra [a,b], Simone M. C. Gonçalves [a], Ricardo O.
CHAPTER 70 DOUBLE AND TRIPLE INTEGRALS. 2 is integrated with respect to x between x = 2 and x = 4, with y regarded as a constant
CHAPTER 7 DOUBLE AND TRIPLE INTEGRALS EXERCISE 78 Page 755. Evaluate: dxd y. is integrated with respect to x between x = and x =, with y regarded as a constant dx= [ x] = [ 8 ] = [ ] ( ) ( ) d x d y =
Supporting 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
Supplementary Information. Unveiling the complex vibronic structure of canonical adenine cation
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supplementary Information Unveiling the complex vibronic structure of canonical
Zebra 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
Supporting 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
Department 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
IV. ANHANG 179. Anhang 178
Anhang 178 IV. ANHANG 179 1. Röntgenstrukturanalysen (Tabellen) 179 1.1. Diastereomer A (Diplomarbeit) 179 1.2. Diastereomer B (Diplomarbeit) 186 1.3. Aldoladdukt 5A 193 1.4. Aldoladdukt 13A 200 1.5. Aldoladdukt
chlorostibine 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
Supporting 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
Photo-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.
Spherical Coordinates
Spherical Coordinates MATH 311, Calculus III J. Robert Buchanan Department of Mathematics Fall 2011 Spherical Coordinates Another means of locating points in three-dimensional space is known as the spherical
Nickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings
ickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings Braulio M. Puerta Lombardi, Rudy M. Braun, Chris Gendy, Chia Yun Chang,
Supporting 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
Electronic supplementary information for
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2017 Electronic supplementary information for Highly responsive ethylenediamine
Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships. or W, and D = P or V)
Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A 3 B 3 CD 2 O 14 Family (A = Sr, Ba or Pb; B = Mg or Zn; C = Te or W, and D = P or V) Hongwei Yu, Joshua Young,
Homework 8 Model Solution Section
MATH 004 Homework Solution Homework 8 Model Solution Section 14.5 14.6. 14.5. Use the Chain Rule to find dz where z cosx + 4y), x 5t 4, y 1 t. dz dx + dy y sinx + 4y)0t + 4) sinx + 4y) 1t ) 0t + 4t ) sinx
MOTROL. COMMISSION OF MOTORIZATION AND ENERGETICS IN AGRICULTURE 2014, Vol. 16, No. 5,
MOTROL. COMMISSION OF MOTORIZATION AND ENERGETICS IN AGRICULTURE 2014, Vol. 16, No. 5, 3 14 -, :., 83, 66404 e-mail: chupinvr@istu.irk.ru...,,., -,.,. :,,,,,, -, - [1].,.., [2, 3].,.,,,.,,, [4, 5].,..1.
Supporting Information
Supporting Information Molecular Cage Impregnated Palladium Nanoparticles: Efficient, Additive-Free Heterogeneous Catalysts for Cyanation of Aryl Halides. Bijnaneswar Mondal, Koushik Acharyya, Prodip Howlader
Supporting 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
Electronic 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.
Mean 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.
Supporting Information. Partial thioamide scan on the lipopeptaibiotic trichogin GA IV. Effects on
Supporting Information for Partial thioamide scan on the lipopeptaibiotic trichogin GA IV. Effects on folding and bioactivity Marta De Zotti 1, Barbara Biondi 1, Cristina Peggion 1, Matteo De Poli 1, Haleh
Electronic Supplementary Information
Electronic Supplementary Information Cucurbit[7]uril host-guest complexes of the histamine H 2 -receptor antagonist ranitidine Ruibing Wang and Donal H. Macartney* Department of Chemistry, Queen s University,
Divergent 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,
Supporting 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
Heavier 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
ELECTRONIC 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*
Electronic Supplementary Information
Electronic Supplementary Information The preferred all-gauche conformations in 3-fluoro-1,2-propanediol Laize A. F. Andrade, a Josué M. Silla, a Claudimar J. Duarte, b Roberto Rittner, b Matheus P. Freitas*,a
Electronic 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
difluoroboranyls derived from amides carrying donor group Supporting Information
The influence of the π-conjugated spacer on photophysical properties of difluoroboranyls derived from amides carrying donor group Supporting Information Anna Maria Grabarz a Adèle D. Laurent b, Beata Jędrzejewska
Aluminum Electrolytic Capacitors
Aluminum Electrolytic Capacitors Snap-In, Mini., 105 C, High Ripple APS TS-NH ECE-S (G) Series: TS-NH Features Long life: 105 C 2,000 hours; high ripple current handling ability Wide CV value range (47
Supporting 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
College 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
Decomposition 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,
Electronic 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,
Supporting 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
The 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,
Supporting 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
Quantum 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
Si + 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
Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically Active Pyrrolo[1,2-a]imidazoles
![Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically Active Pyrrolo[1,2-a]imidazoles](/thumbs/89/100111450.jpg "Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically Active Pyrrolo[1,2-a]imidazoles")
X-Ray crystallographic data tables for paper: Supplementary Material (ESI) for Organic & Biomolecular Chemistry Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically
Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes
![Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes](/thumbs/92/108867714.jpg "Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes")
SUPPORTING INFORMATION Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes Eric J. Uzelac, Casey B. McCausland, and Seth C. Rasmussen*
Aluminum Electrolytic Capacitors (Large Can Type)
Aluminum Electrolytic Capacitors (Large Can Type) Snap-In, 85 C TS-U ECE-S (U) Series: TS-U Features General purpose Wide CV value range (33 ~ 47,000 µf/16 4V) Various case sizes Top vent construction
Supporting 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,
C H Activation of Cp* Ligand Coordinated to Ruthenium. Center: Synthesis and Reactivity of a Thiolate-Bridged
Supporting Information C H Activation of Cp* Ligand Coordinated to Ruthenium Center: Synthesis and Reactivity of a Thiolate-Bridged Diruthenium Complex Featuring Fulvene-like Cp* Ligand Xiaoxiao Ji, Dawei
Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ]
![Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ]](/thumbs/92/109256432.jpg "Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ]")
Supporting Information Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ] Eun Young Lee, Seung Yeon Jang, and Myunghyun Paik Suh* School of Chemistry,
Supporting 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
ΕΦΑΡΜΟΓΗ ΕΥΤΕΡΟΒΑΘΜΙΑ ΕΠΕΞΕΡΓΑΣΜΕΝΩΝ ΥΓΡΩΝ ΑΠΟΒΛΗΤΩΝ ΣΕ ΦΥΣΙΚΑ ΣΥΣΤΗΜΑΤΑ ΚΛΙΝΗΣ ΚΑΛΑΜΙΩΝ
ΤΕΧΝΟΛΟΓΙΚΟ ΕΚΠΑΙ ΕΥΤΙΚΟ Ι ΡΥΜΑ ΚΡΗΤΗΣ ΤΜΗΜΑ ΦΥΣΙΚΩΝ ΠΟΡΩΝ ΚΑΙ ΠΕΡΙΒΑΛΛΟΝΤΟΣ ΕΦΑΡΜΟΓΗ ΕΥΤΕΡΟΒΑΘΜΙΑ ΕΠΕΞΕΡΓΑΣΜΕΝΩΝ ΥΓΡΩΝ ΑΠΟΒΛΗΤΩΝ ΣΕ ΦΥΣΙΚΑ ΣΥΣΤΗΜΑΤΑ ΚΛΙΝΗΣ ΚΑΛΑΜΙΩΝ ΕΠΙΜΕΛΕΙΑ: ΑΡΜΕΝΑΚΑΣ ΜΑΡΙΝΟΣ ΧΑΝΙΑ
VBA Microsoft Excel. J. Comput. Chem. Jpn., Vol. 5, No. 1, pp (2006)
J. Comput. Chem. Jpn., Vol. 5, No. 1, pp. 29 38 (2006) Microsoft Excel, 184-8588 2-24-16 e-mail: yosimura@cc.tuat.ac.jp (Received: July 28, 2005; Accepted for publication: October 24, 2005; Published on
Dalton Transactions, 2017, Katarzyna Czerwińska et al.
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Dalton Transactions, 2017, Katarzyna Czerwińska et al. Copper(II) complexes of functionalized
Supporting Information
Supporting Information 1,3,5-Triazapentadienes by Nucleophilic Addition to 1,3- and 1,4-Dinitriles - Sterically Constrained Examples by Incorporation into Cyclic Peripheries: Synthesis, Aggregation and
Structural Expression of Exo-Anomeric Effect
Supporting Information for Structural Expression of Exo-Anomeric Effect Elena R. Alonso, Isabel Peña, Carlos Cabezas, and José L. Alonso* Contents Table S1: Transition frequencies of conformer cc-β- 4
Supporting Information for:
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2018 Supporting Information for: Cation p interactions in protein-ligand binding: theory and
Selecting 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
Electronic Supporting Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2018 Electronic Supporting Information robing steric influences on electrophilic phosphonium
SUPPLEMENTARY MATERIAL
10.1071/CH16014_AC The Authors 2016 Australian Journal of Chemistry 2016, 69(9), 1049-1053 SUPPLEMENTARY MATERIAL A Green Approach for the Synthesis of Novel 7,11-Dihydro-6H-chromeno[3,4- e]isoxazolo[5,4-b]pyridin-6-one
Enantioselective Synthesis of the Anti-inflammatory Agent ( )-Acanthoic Acid
Enantioselective Synthesis of the Anti-inflammatory Agent ( )-Acanthoic Acid Taotao Ling, a Chinmay Chowdhury, a Bryan A. Kramer, a Binh G. Vong, a Michael A. Palladino b and Emmanuel A. Theodorakis a
Supplementary Information
9.4 6.60. 8.6 8.8 9.29 20.04 29.6 0.07 6. 40.92 4.64 06.0 6.29 6.0-0.00 Supplementary Information Conformational Analysis, Experimental and GIA-DFT C NMR Chemical Shift Calculation on 2 -Hydroxy-,4,-trimethoxy-chalcone
Cross sectional area, square inches or square millimeters
Symbols A E Cross sectional area, square inches or square millimeters of Elasticity, 29,000 kips per square inch or 200 000 Newtons per square millimeter (N/mm 2 ) I Moment of inertia (X & Y axis), inches
SUPPLEMENTARY 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:
the total number of electrons passing through the lamp.
1. A 12 V 36 W lamp is lit to normal brightness using a 12 V car battery of negligible internal resistance. The lamp is switched on for one hour (3600 s). For the time of 1 hour, calculate (i) the energy