Steric effects vs electron delocalization: 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.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>

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

10.26434/chemrxiv.13551182.v2 ◽

2021 ◽

Author(s):

Sopanant Datta ◽

Taweetham Limpanuparb

Keyword(s):

Statistical Methods ◽

Quantum Chemical ◽

Combinatorial Approach ◽

Electronic Effects ◽

Halogenated Compounds ◽

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 halogenated compounds made of H, F, Cl, Br, I, C, N, P, O and S atoms. All possible structures were generated by combinatorial approach and studied by statistical 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>

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 ◽

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>

1.3 Modelling Radicals and Their Reactivities

Free Radicals: Fundamentals and Applications in Organic Synthesis 1 ◽

10.1055/sos-sd-234-00031 ◽

2021 ◽

Author(s):

E. Derat ◽

B. Braïda

Keyword(s):

Horseradish Peroxidase ◽

Quantum Chemical ◽

Valence Bond ◽

Radical Reactions ◽

Experimental Investigations ◽

Quantum Mechanical ◽

Enzymatic Reactions ◽

Mechanical Methods ◽

Electronic Configurations ◽

Computational Quantum

AbstractIn this chapter, the application of computational quantum mechanical methods to the understanding of radical reactions is introduced. For radical reactions, access to electronic configurations through quantum chemical calculations allows rationalization of unusual reactivities. Using the valence bond approach, the nature of bonding in three-electron bonds can be characterized by large resonance interactions. Similarly, some simple reactions that are commonly believed to be radical-free, such as [3 + 2] cycloadditions, are in fact governed by a high-lying biradical intermediate that helps to stabilize the transition state. More complex radical and enzymatic reactions can also be modelled, as illustrated by the example of horseradish peroxidase. These case studies show that computational analysis can complement experimental investigations and fill in the blanks to enable a more complete understanding of radical reactions.

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 ◽

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08153g ◽

2018 ◽

Vol 20 (4) ◽

pp. 2549-2557 ◽

Cited By ~ 19

Author(s):

Haochen Zhang ◽

William A. Goddard ◽

Qi Lu ◽

Mu-Jeng Cheng

Keyword(s):

Electrode Potential ◽

Co2 Reduction ◽

Quantum Mechanical ◽

Electrochemical Co2 Reduction ◽

Mechanical Methods ◽

Constant Potential ◽

The Stability ◽

Grand Canonical ◽

Canonical Quantum ◽

Constant Charge

Grand canonical quantum mechanics was employed to investigate intermediates of CO2ER under constant potential instead of constant charge.

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.