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

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Quantum Mechanical ◽  
Stable Form ◽  
Quantum Chemical Investigation ◽  
Mechanical Methods ◽  
Qualitative Models ◽  
The Stability

<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>

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

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Quantum Chemical ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Quantum Mechanical ◽  
Quantum Chemical Investigation ◽  
Mechanical Methods ◽  
Qualitative Models ◽  
The Stability ◽  
Stable Forms ◽  
Meta Isomer

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>

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

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Quantum Chemical ◽  
Electron Delocalization ◽  
Steric Effects ◽  
Quantum Mechanical ◽  
Quantum Chemical Investigation ◽  
Mechanical Methods ◽  
Qualitative Models ◽  
The Stability ◽  
Stable Forms ◽  
Meta Isomer

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>

Thermal stability and structures of gaseous GeB2O4 and GeMo2O7

RSC Advances ◽  
2014 ◽  
Vol 4 (75) ◽  
pp. 39725-39731 ◽  
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 ◽  
Quantum Chemical Investigation ◽  
Knudsen Effusion Mass Spectrometry ◽  
The Stability

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.

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

2021 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Statistical Methods ◽  
Quantum Chemical ◽  
Combinatorial Approach ◽  
Electronic Effects ◽  
Halogenated Compounds ◽  
Quantum Chemical Investigation ◽  
Qualitative Models ◽  
The Stability ◽  
Stable Forms ◽  
Meta Isomer

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>

scholarly journals Steric effects vs. electron delocalization: a new look into the stability of diastereomers, conformers and constitutional isomers

RSC Advances ◽  
2021 ◽  
Vol 11 (34) ◽  
pp. 20691-20700
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Electron Delocalization ◽  
Steric Effects ◽  
Stable Form ◽  
Chemical Formula ◽  
Chemical Structures ◽  
The Stability ◽  
New Look

The prevalence of a chemical formula in which its Z configuration, gauche conformation or meta isomer is the most stable form is derived from over ten thousand chemical structures. The instance of steric prediction failure is surprisingly common.

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