Steric vs Electronic Effects: A New Look into Stability of Diastereomers, Conformers and Constitutional Isomers

Mechanical Methods ◽

Qualitative Models ◽

The Stability ◽

Stable Forms ◽

A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O, S atoms as core structures and halogens H, F, Cl, Br, I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of formula in which its <i>Z</i> configuration, <i>gauche</i> conformation and meta isomer are the most stable forms is calculated and discussed. Quantitative and qualitative models to explain the stability of the 23 classes of halogenated compounds were also proposed.<br>

Steric effects vs electron delocalization: a new look into stability of diastereomers, conformers and constitutional Isomers

10.26434/chemrxiv.13551182.v4 ◽

2021 ◽

Author(s):

Sopanant Datta ◽

Taweetham Limpanuparb

Keyword(s):

Quantum Chemical ◽

Electron Delocalization ◽

Steric Effects ◽

Quantum Mechanical ◽

Mechanical Methods ◽

Qualitative Models ◽

The Stability ◽

Stable Forms ◽

A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O, S atoms as core structures and halogens H, F, Cl, Br, I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of formula in which its <i>Z</i> configuration, <i>gauche</i> conformation and meta isomer are the most stable forms is calculated and discussed. Quantitative and qualitative models to explain the stability of the 23 classes of halogenated compounds were also proposed.<br>

Steric vs Electronic Effects: A New Look into Stability of Diastereomers, Conformers and Constitutional Isomers

10.26434/chemrxiv.13551182.v1 ◽

2021 ◽

Author(s):

Sopanant Datta ◽

Taweetham Limpanuparb

Keyword(s):

Steric Effect ◽

Electronic Effect ◽

Electronic Effects ◽

Gauche Conformation ◽

Prevalence Data ◽

The Stability ◽

Stable Forms ◽

The Right ◽

Backbone Atoms ◽

<div>A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of halogenated compounds made of H, F, Cl, Br, I, C, N, P, O and S atoms. The prevalence of formula in which its Z configuration, gauche conformation and meta isomer are the most stable forms is calculated and discussed. The prevalence data shows that in compounds made of carbon backbones, the electronic effect is weaker than the steric effect. The electronic factor is more important as the backbone atoms are replaced with atoms on the right and upper part of the periodic table.</div>

Steric vs Electronic Effects: A New Look into Stability of Diastereomers, Conformers and Constitutional Isomers

10.26434/chemrxiv.13551182 ◽

2021 ◽

Author(s):

Sopanant Datta ◽

Taweetham Limpanuparb

Keyword(s):

Steric Effect ◽

Electronic Effect ◽

Electronic Effects ◽

Gauche Conformation ◽

Prevalence Data ◽

The Stability ◽

Stable Forms ◽

The Right ◽

Backbone Atoms ◽

<div>A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of halogenated compounds made of H, F, Cl, Br, I, C, N, P, O and S atoms. The prevalence of formula in which its Z configuration, gauche conformation and meta isomer are the most stable forms is calculated and discussed. The prevalence data shows that in compounds made of carbon backbones, the electronic effect is weaker than the steric effect. The electronic factor is more important as the backbone atoms are replaced with atoms on the right and upper part of the periodic table.</div>

Steric effects vs. electron delocalization: a new look into stability of diastereomers, conformers and constitutional Isomers

10.26434/chemrxiv.13551182.v5 ◽

2021 ◽

Author(s):

Sopanant Datta ◽

Taweetham Limpanuparb

Keyword(s):

Quantum Chemical ◽

Chemical Investigation ◽

Electron Delocalization ◽

Steric Effects ◽

Quantum Mechanical ◽

Stable Form ◽

Mechanical Methods ◽

Qualitative Models ◽

<div> <p>A quantum chemical investigation of the stability of compounds with identical formulas was carried out on 23 classes of compounds made of C, N, P, O, S atoms as core structures and halogens H, F, Cl, Br, I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of a formula in which its <i>Z</i> configuration, <i>gauche</i> conformation or <i>meta</i> isomer is the most stable form is calculated and discussed. Quantitative and qualitative models to explain the stability of 23 classes of halogenated compounds were also proposed.</p></div>

Systematic Experimental and Quantum Chemical Investigation into the Structures, the Stability, and the Spectroscopic Properties of Alkylindium(I) Compounds: Tetrameric In4[C(SiMeRR‘)3]4versus Monomeric InC(SiMeRR‘)3Derivatives†

Organometallics ◽

10.1021/om980359k ◽

1998 ◽

Vol 17 (23) ◽

pp. 5009-5017 ◽

Cited By ~ 46

Author(s):

Werner Uhl ◽

Andreas Jantschak ◽

Wolfgang Saak ◽

Martin Kaupp ◽

Rudolf Wartchow

Keyword(s):

Quantum Chemical ◽

Spectroscopic Properties ◽

Chemical Investigation ◽

Quantum-chemical investigation of the stability of radical-anions and the electron affinity of chlorine-substituted methanes and cyclopropanes

Bulletin of the Academy of Sciences of the USSR Division of Chemical Science ◽

10.1007/bf00954646 ◽

1983 ◽

Vol 32 (9) ◽

pp. 1788-1790

Author(s):

V. I. Faustov ◽

A. I. D'yachenko ◽

O. M. Nefedov

Keyword(s):

Electron Affinity ◽

Quantum Chemical ◽

Chemical Investigation ◽

Radical Anions ◽

Thermal stability and structures of gaseous GeB2O4 and GeMo2O7

RSC Advances ◽

10.1039/c4ra04428b ◽

2014 ◽

Vol 4 (75) ◽

pp. 39725-39731 ◽

Cited By ~ 7

Author(s):

Sergey I. Lopatin ◽

Andrej I. Panin ◽

Sergey M. Shugurov ◽

Ksenia A. Emelyanova

Keyword(s):

Mass Spectrometry ◽

Thermal Stability ◽

Quantum Chemical ◽

Chemical Investigation ◽

Structure Parameters ◽

Knudsen Effusion ◽

Knudsen Effusion Mass Spectrometry ◽

The stability of gaseous GeMo2O7 and GeB2O4 were confirmed by Knudsen effusion mass spectrometry. To get structure parameters of these gaseous salts quantum chemical investigation of molecules was undertaken.

The stability of η2-H2borane complexes – a theoretical investigation

Dalton Transactions ◽

10.1039/c4dt00019f ◽

2014 ◽

Vol 43 (36) ◽

pp. 13571-13577 ◽

Cited By ~ 13

Author(s):

László Könczöl ◽

Gábor Turczel ◽

Tamás Szpisjak ◽

Dénes Szieberth

Keyword(s):

Electronic Structure ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Nbo Analysis ◽

Electronic Effects ◽

Electronic Effects Of Substituents ◽

New Type ◽

The Stability ◽

Mo Theory

A comprehensive quantum chemical study reveals the electronic structure and stability of novel η2-H2BR3complexes. The electronic effects of substituents are investigated using NBO analysis and MO theory. A new type of natural pentavalent borane compound is also presented.

Formation and thermodynamics of gaseous germanium and tin vanadates: a mass spectrometric and quantum chemical study

Dalton Transactions ◽

10.1039/c5dt00660k ◽

2015 ◽

Vol 44 (21) ◽

pp. 10014-10021 ◽

Cited By ~ 1

Author(s):

S. M. Shugurov ◽

A. I. Panin ◽

S. I. Lopatin ◽

K. A. Emelyanova

Keyword(s):

Mass Spectrometry ◽

Quantum Chemical ◽

Structural Parameters ◽

Quantum Chemical Study ◽

Chemical Study ◽

Mass Spectrometric ◽

Knudsen Effusion ◽

Knudsen Effusion Mass Spectrometry ◽

The stability of gaseous GeV2O6and SnV2O6were confirmed by Knudsen effusion mass spectrometry. To obtain the structural parameters of these gaseous salts, a quantum chemical investigation of its molecular properties was undertaken.