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

31 May 2021, Version 5
This content is a preprint and has not undergone peer review at the time of posting.

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, 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 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 23 classes of halogenated compounds were also proposed.

Keywords

Steric Effects
Electronic Effects

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