Supporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling
|
|
|
- Ἀμιναδάβ Τοκατλίδης
- 6 χρόνια πριν
- Προβολές:
Transcript
1 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 1, Laurent Cantrel, Ivan Černušák 1 Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, Bratislava, Slovakia m.sudolska@gmail.com Table S1 Geometry parameters of H 2 O molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz basis set) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S2 Geometry parameters of CsOH molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using aug-cc-pvtz basis set for O and H atoms, and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S3 Geometry parameters of CsI molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S4 Geometry parameters of Cs 2 I 2 molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Table S5 XYZ coordinates of atoms in Cs(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) Table S6 XYZ coordinates of atoms in CsOH(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) Table S7 XYZ coordinates of atoms in CsI(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å)
2 Table S8 XYZ coordinates of atoms in Cs 2 I 2 (H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å). Relative MP2/aug-cc-pVTZ-PP energies of the local minima with respect to the global minimum energy (including zero point vibrational energy, scaling factor 0.959, in kj/mol) for complexes with n=2 and 3 in brackets Table S9 MP2/aug-cc-pVTZ-PP entropies of the most stable complexes of Cs, CsOH, CsI and Cs 2 I 2 at 298K, 500K and 700K (in J K -1 mol -1 )
3 Table S1 Geometry parameters of H 2 O molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz basis set) and comparison with experimental data (bond lengths in Å, bond angles in deg.) r(oh) α(hoh) Δr(OH) Δα(HOH) MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ref. [1]
4 Table S2 Geometry parameters of CsOH molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using aug-cc-pvtz basis set for O and H atoms, and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) r(cso) r(oh) α(csoh) Δr(CsO)* Δr(OH)* MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ± ± ref. [2] ref. [3] ref. [4] *with respect to ref. [4]
5 Table S3 Geometry parameters of CsI molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) r(csi) Δr(CsI)* MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ref. [5] ref. [6] *with respect to ref. [6]
6 Table S4 Geometry parameters of Cs 2 I 2 molecule optimized at MP2, MP4(SDQ), DFT and DFT-D3 (using augcc-pvtz-pp on I and ECP46MDF basis set on Cs atom) and comparison with experimental data (bond lengths in Å, bond angles in deg.) Cs 2 I 2 r(csi) α(csics) α(icsi) Δr(CsI) Δα(CsICs) MP MP4(SDQ) PBE PBE PBE-D PBE0-D B97D exp ref. [3]
7 Table S5 XYZ coordinates of atoms in Cs(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) A1 Cs O H H A2-1 Cs A2-2 Cs O O O O H H H H H H H H A2-3 Cs O O H H H H A3-1 Cs A3-2 Cs O O O O O O H H H H H H H H H H H H
8 Table S5 (cont.) A3-3 Cs A3-4 Cs O O O O O O H H H H H H H H H H H H A3-5 Cs O O O H H H H H H
9 Table S6 XYZ coordinates of atoms in CsOH(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) B1 Cs B2 Cs O O O O H O H H H H H H H B3-1 Cs B3-2 Cs O O O O O O O O H H H H H H H H H H H H H H B3-3 Cs O O O O H H H H H H H
10 Table S7 XYZ coordinates of atoms in CsI(H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å) C1 Cs I O H H C2-1 Cs C2-2 Cs I I O O O O H H H H H H H H C3-1 Cs C3-2 Cs I I O O O O O O H H H H H H H H H H H H C3-3 Cs C3-4 Cs I I O O O O O O H H H H H H H H H H H H
11 Table S7 (cont.) C3-5 Cs I O O O H H H H H H
12 Table S8 XYZ coordinates of atoms in Cs 2 I 2 (H 2 O) n (n=1-3) complexes optimized at MP2/aug-cc-pVTZ-PP level of theory (in Å). Relative MP2/aug-cc-pVTZ-PP energies of the local minima with respect to the global minimum energy (including zero point vibrational energy, scaling factor 0.959, in kj/mol) for complexes with n=2 and 3 in brackets D1-1 Cs D1-2 Cs Cs Cs I I I I O O H H H H D1-3 Cs D1-4 Cs Cs Cs I I I I O O H H H H D2-1 Cs D2-2 Cs (0.0) Cs (0.3) Cs I I I I O O O O H H H H H H H H D2-3 Cs D2-4 Cs (3.0) Cs (3.4) Cs I I I I O O O O H H H H H H H H
13 Table S8 (cont.) D2-5 Cs D2-6 Cs (3.5) Cs (4.5) Cs I I I I O O O O H H H H H H H H D2-7 Cs D2-8 Cs (6.1) Cs (6.2) Cs I I I I O O O O H H H H H H H H D2-9 Cs D2-10 Cs (6.4) Cs (6.5) Cs I I I I O O O O H H H H H H H H D2-11 Cs D2-12 Cs (6.6) Cs (6.6) Cs I I I I O O O O H H H H H H H H
14 Table S8 (cont.) D2-13 Cs D2-14 Cs (9.2) Cs (9.4) Cs I I I I O O O O H H H H H H H H D2-15 Cs D2-16 Cs (9.8) Cs (10.5) Cs I I I I O O O O H H H H H H H H D2-17 Cs D2-18 Cs (10.8) Cs (11.6) Cs I I I I O O O O H H H H H H H H D3-1 Cs D3-2 Cs (0.0) Cs (1.1) Cs I I I I O O O O O O H H H H H H H H H H H H
15 Table S8 (cont.) D3-3 Cs D3-4 Cs (1.9) Cs (2.7) Cs I I I I O O O O O O H H H H H H H H H H H H D3-5 Cs D3-6 Cs (3.3) Cs (3.8) Cs I I I I O O O O O O H H H H H H H H H H H H D3-7 Cs D3-8 Cs (4.0) Cs (4.3) Cs I I I I O O O O O O H H H H H H H H H H H H
16 Table S8 (cont.) D3-9 Cs D3-10 Cs (4.4) Cs (6.3) Cs I I I I O O O O O O H H H H H H H H H H H H D3-11 Cs D3-12 Cs (6.8) Cs (7.2) Cs I I I I O O O O O O H H H H H H H H H H H H D3-13 Cs D3-14 Cs (7.3) Cs (9.9) Cs I I I I O O O O O O H H H H H H H H H H H H
17 Table S8 (cont.) D3-15 Cs (14.4) Cs I I O O O H H H H H H
18 Table S9 MP2/aug-cc-pVTZ-PP entropies of the most stable complexes of Cs, CsOH, CsI and Cs 2 I 2 at 298K, 500K and 700K (in J K -1 mol -1 ) Complex ΔS 298 K 500 K 700 K Cs(H 2 O) Cs(H 2 O) Cs(H 2 O) CsOH(H 2 O) CsOH(H 2 O) CsOH(H 2 O) CsI(H 2 O) CsI(H 2 O) CsI(H 2 O) Cs 2 I 2 (H 2 O) Cs 2 I 2 (H 2 O) Cs 2 I 2 (H 2 O)
19 References to Supporting Information 1. Hoy AR, Bunker PR (1979) A precise solution of the rotation bending Schrödinger equation for a triatomic molecule with application to the water molecule. J Mol Spectrosc 74 (1): Lide DR, Jr., Matsumura C (1969) Structure of the Alkali Hydroxides. IV. Interpretation of Vibration- Rotation Interactions in CsOH and RbOH and Refinement of Structures. J Chem Phys 50 (7): Cordfunke EHP, Konings RJM (1990) Thermochemical Data for Reactor Materials and Fission Products. Elsevier, Amsterdam 4. Gurvich LV, Bergman GA, Gorokhov LN, Iorish VS, Leonidov VY, Yungman VS (1997) Thermodynamic properties of alkali metal hydroxides. 2. Potassium, rubidium, and cesium hydroxides. J Phys Chem Ref Data 26 (4): Hartley JG, Fink M (1988) An electron diffraction study of alkali iodide vapors. J Chem Phys 89 (10): Linstrom PJ, Mallard WG (2005) NIST Chemistry Webbook, Standard Reference Database Number 69. National Institute of Standards and Technology, Gaithersburg, MD.
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
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
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
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
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
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
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,
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,,
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
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,
Extremely 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,
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 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 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,
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
SUPPLEMENTARY 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
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
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
Table 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
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
Supporting Information
Supporting Information Chloroyttrium 2-(1-(arylimino)alkyl)quinolin-8-olate Complexes: Synthesis, Characterization, and Catalysis of the Ring-Opening Polymerization (ROP) of ε- Caprolactone (ε-cl) Wenjuan
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.
Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2008
Supporting Information Copyright Wiley-VC Verlag Gmb & Co. KGaA, 69451 Weinheim, 2008 Copper Complexes of Mono- and Ditopic [(Methylthio)methyl]borates: Missing Links and Linked Systems En Route to Copper
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
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
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
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
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,*
Experimental and Theoretical Investigations of Structural Trends for Selenium(IV)
Experimental and Theoretical Investigations of Structural Trends for Selenium(IV) Imides and Oxides: X-ray Structure of Se 3 (NAd) 2 Tiina Maaninen, Heikki M. Tuononen, Gabriele Schatte, Reijo Suontamo,
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
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
Uncovering 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
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
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
Table S1. Summary of data collections and structure refinements for crystals 1Rb-1h, 1Rb-2h, and 1Rb-4h.
Supporting Information [NH 3 CH 3 ] [In SbS 9 SH]: A novel methylamine-directed indium thioantimonate with Rb + ion-exchange property Kai-Yao Wang a,b, Mei-Ling Feng a, Jian-Rong Li a and Xiao-Ying Huang
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,
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,
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,
Bifunctional Water Activation for Catalytic Hydration of Organonitriles
Supporting Information (16 pages including the cover page) Bifunctional Water Activation for Catalytic Hydration of Organonitriles Prosenjit Daw, Arup Sinha, S. M. Wahidur Rahaman, Shrabani Dinda and Jitendra
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
Supporting 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
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
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
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
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
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
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,
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
Heterobimetallic 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
The Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 The Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium Imides via
Electronic Supplementary Information
Electronic Supplementary Information Peter BOTSCHWINA* and Rainer OSWALD Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, 37077 Göttingen, Germany Otto DOPFER Institut für Optik
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
Reaction of Lithium Diethylamide with an Alkyl Bromide and Alkyl Benzenesulfonate: Origins of Alkylation, Elimination, and Sulfonation.
Reaction of Lithium Diethylamide with an Alkyl omide and Alkyl Benzenesulfonate: rigins of Alkylation, Elimination, and ulfonation. Lekha Gupta, Antonio Ramírez and David B. Collum* Contribution from the
Solvent 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
Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles
![Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles](/thumbs/84/89186739.jpg "Hydrogen 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,
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
Supporting Information. DFT Study of Pd(0)-Promoted Intermolecular C H Amination with. O-Benzoyl Hydroxylamines. List of Contents
Supporting Information DFT Study of Pd(0)-Promoted Intermolecular C H Amination with O-Benzoyl Hydroxylamines Yunfei Zhou and Xiaoguang Bao* College of Chemistry, Chemical Engineering and Materials Science,
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
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,
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
Bloco A, Cidade Universitária, Ilha do Fundão, Rio de Janeiro, RJ, Brazil. Contents Pages
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Supporting Information Copper(II) Catalyzed Synthesis of Novel Helical
Supplementary Information. Living Ring-Opening Polymerization of Lactones by N-Heterocyclic Olefin/Al(C 6 F 5 ) 3
Supplementary Information Living Ring-Opening Polymerization of Lactones by N-Heterocyclic Olefin/Al(C 6 F 5 ) 3 Lewis Pairs: Structures of Intermediates, Kinetics, and Mechanism Qianyi Wang, Wuchao Zhao,
1 P age. Hydrogen-abstraction reactions of methyl ethers, H 3 COCH 3-x (CH 3 ) x, x=0 2, by OH; Chong-Wen Zhou C 3
Table S1. Rotational constants and vibrational frequencies of Reactants, Complexes, Transition States and Products Computed at the MP2/6-311G(d,p) level. Species I a, I b, I c (GHZ) Frequencies (cm -1
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,
Patrycja 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
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
Channels and Monomolecular Nanotubes
Supporting nformation Control of Helix Formation by (E)- and (Z)-Double Bonds in Vinylogous γ-peptides A Way to on Channels and Monomolecular Nanotubes Carsten Baldauf, Robert Günther and Hans-Jörg Hofmann*
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
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
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*
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
Supporting Information
Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany An Unusual Supramolecular Building Block: the Mixed Group 15/16 Element Ligand Complex [(Cp*Mo) 2 (µ,η 3 - P 3 )(µ,η 2 -PS)] Laurence J. Gregoriades,
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
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
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
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,
Supplementary Information
Oxathiirane Peter R. Schreiner, a * Hans Peter Reisenauer, a Jaroslaw Romanski, b and Grzegorz Mloston b * a Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 58, 35392 Giessen,
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 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
SUPPORTING INFORMATION TO. On Two Alizarin Polymorphs
SUPPORTING INFORMATION TO On Two Alizarin Polymorphs by Michał K. Cyrański, a Michał H. Jamróz, b Anna Rygula, c Jan Cz. Dobrowolski, b,d Łukasz Dobrzycki *,a, and Malgorzata Baranska*,c,e a FACULTY OF
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
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
Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines
![Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines](/thumbs/83/87678994.jpg "Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines")
Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines Zhanhui Yang, Wei He, Baoxiang Cheng and Jiaxi Xu* State Key Laboratory of Chemical Resource Engineering,
Supporting Information. Research Center for Marine Drugs, Department of Pharmacy, State Key Laboratory
Supporting Information Dysiherbols A C and Dysideanone E, Cytotoxic and NF-κB Inhibitory Tetracyclic Meroterpenes from a Dysidea sp. Marine Sponge Wei-Hua Jiao,, Guo-Hua Shi,, Ting-Ting Xu,, Guo-Dong Chen,
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
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.
Electronic Supplementary Information
Electronic Supplementary Information Unprecedented Carbon-Carbon Bond Cleavage in Nucleophilic Aziridine Ring Opening Reaction, Efficient Ring Transformation of Aziridines to Imidazolidin-4-ones Jin-Yuan
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
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
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field Supplementary Information Michael J. Robertson, Julian Tirado-Rives, and William L. Jorgensen* Department of Chemistry, Yale
Supplementary Material
Supplementary Material Synthesis of bis-oxathiaaza[3.3.3]propellanes via nucleophilic addition of (1,ω-alkanediyl)bis(N'-organylthioureas) on dicyanomethylene-1,3-indanedione Alaa A. Hassan, a * Kamal
Supplementary 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
Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes
Supplementary information Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes Marcos A. P. Martins 1 *, Alexandre R. Meyer 1, Paulo R. S. Salbego
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
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information Phosphorescent Pt(II) complexes bearing a monoanionic C^N^N luminophore
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
DuPont 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
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
Supporting Information Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride Chuanzhao Zhang,,, Guoliang Sun, Jingjing Wang, Cheng Lu,*,, Yuanyuan Jin, Xiaoyu Kuang,*, and Andreas