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

preprint
revised on 13.03.2021, 07:41 and posted on 15.03.2021, 07:55 by Sopanant Datta, Taweetham Limpanuparb
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 Z configuration, gauche 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.

Funding

NRCT and Mahidol University

History

Email Address of Submitting Author

taweetham.lim@mahidol.edu

Institution

Mahidol University

Country

Thailand

ORCID For Submitting Author

0000-0002-8558-6199

Declaration of Conflict of Interest

no conflict of interest

Version Notes

revise the main text - supplementary is relocated elsewhere

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ChemRxiv

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