Theoretical Study of Substituted Dioxanes: 3,6-Dimetoxy-1,2-Dioxane

Science Direct Working Paper No S1574-0331(04)70078-8

13 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017

See all articles by N. Jorge

N. Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

M. Gómez Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: October 2001

Abstract

Molecular electronic structure of the title compound is studied via semiempirical AM1 and PM3 methods. The stability order of the isomers is analyzed taking into account several electronic effects and results arising from the two semiempirical methods are discussed in a comparative fashion. The main conclusion derived from this study is that energetic behaviour in 1,2-dioxanes with polar substituents and having free electron pairs are determined mainly by anomeric and steric effects.

Keywords: Physical Chemistry > Computational Chemistry, physchem/0110008

Suggested Citation

Jorge, N. and Gómez Vara, M. and Cafferata, Lázaro, Theoretical Study of Substituted Dioxanes: 3,6-Dimetoxy-1,2-Dioxane (October 2001). Science Direct Working Paper No S1574-0331(04)70078-8, Available at SSRN: https://ssrn.com/abstract=2966470

N. Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

M. Gómez Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

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