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空间效应与电子离域：对非对映异构体、构象异构体和构造异构体稳定性的新认识。

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

作者信息

Datta Sopanant, Limpanuparb Taweetham

机构信息

Science Division, Mahidol University International College, Mahidol University Salaya Nakhon Pathom 73170 Thailand

出版信息

RSC Adv. 2021 Jun 10;11(34):20691-20700. doi: 10.1039/d1ra02877d. eCollection 2021 Jun 9.

DOI:10.1039/d1ra02877d
PMID:35479364
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9033979/
Abstract

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 configuration, conformation or 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.

摘要

对由碳、氮、磷、氧和硫原子作为核心结构以及卤素氢、氟、氯、溴和碘作为取代基组成的23类化合物，进行了具有相同分子式的化合物稳定性的量子化学研究。通过量子力学方法生成并研究了所有可能的结构。计算并讨论了一种分子式中其构型、构象或异构体为最稳定形式的普遍性。还提出了解释这23类卤代化合物稳定性的定量和定性模型。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/9d7a3e264c3f/d1ra02877d-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/70e3b3866a63/d1ra02877d-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/6a712cd29100/d1ra02877d-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/9d7a3e264c3f/d1ra02877d-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/70e3b3866a63/d1ra02877d-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/6a712cd29100/d1ra02877d-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/59fd/9033979/9d7a3e264c3f/d1ra02877d-f3.jpg

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