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

被引：6

作者：

Datta, Sopanant ^{[1
]}

Limpanuparb, Taweetham ^{[1
]}

机构：

[1] Mahidol Univ Int Coll, Sci Div, Salaya 73170, Nakhon Pathom, Thailand

来源：

RSC ADVANCES | 2021年 / 11卷 / 34期

关键词：

CIS-TRANS ISOMERIZATIONS; INTERNAL-ROTATION; VIBRATIONAL-SPECTRA; AB-INITIO; STEREOCHEMICAL CONSEQUENCES; CONFORMATIONAL-ANALYSIS; STAGGERED CONFORMATION; RELATIVE STABILITIES; POTENTIAL CONSTANTS; GAUCHE PREFERENCE;

D O I：

10.1039/d1ra02877d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 and S atoms as core structures and halogens H, F, Cl, Br and I as substituents. All possible structures were generated and investigated by quantum mechanical methods. The prevalence of a formula in which its Z configuration, gauche conformation or meta isomer is the most stable form is calculated and discussed. Quantitative and qualitative models to explain the stability of the 23 classes of halogenated compounds were also proposed.

引用

页码：20691 / 20700

页数：10