Theoretical and Computational Chemistry

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

Taweetham Limpanuparb Mahidol University

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.

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- Graphical abstract as the first page - 9 pages of manuscript in RSC double-column format - 101 references in the file - ESI link provided in the reference field of this submission

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