Ab Initio Theoretical Study of Substituted Trioxanes: Trans-3,6-Dimethoxy-1,2,4-Trioxane

Science Direct Working Paper No S1574-0331(04)70139-3

9 Pages Posted: 25 May 2017 Last revised: 2 Dec 2017

See all articles by N. Jorge

N. Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Manuel Gómez-Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: December 2001

Abstract

We report the calculation of a theoretical study of the trans-3,6-dimethoxy-1,2,4-trioxane molecule through the employment of molecular orbital methods in order to determine the geometrical structure of the and and and isomers. Calculations are performed at the 3-21G, 6-31G and 6-311G basis set levels. The relative energetic stabilities are discussed on the basis of several purely electronic and stereoelectronic effects. Predictions derived from techniques are compared with previous results derived from semiempirical methods.

Keywords: molecular orbital method, Substituted trioxanes, -3,6-dimethoxy-1,2,4-trioxane, Equilibrium geometrical structure

Suggested Citation

Jorge, N. and Gómez-Vara, Manuel and Cafferata, Lázaro and Castro, Eduardo Alberto, Ab Initio Theoretical Study of Substituted Trioxanes: Trans-3,6-Dimethoxy-1,2,4-Trioxane (December 2001). Science Direct Working Paper No S1574-0331(04)70139-3, Available at SSRN: https://ssrn.com/abstract=2966531

N. Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

Manuel 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

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

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