Theoretical Study of the -3,6-Dimethoxy-1,2,4-Trioxane Molecule

Science Direct Working Paper No S1574-0331(04)70461-0

13 Pages Posted: 30 May 2017 Last revised: 23 Dec 2017

See all articles by Nelly Jorge

Nelly 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: March 2001

Abstract

The title compound is studied theoretically via the semiempirical molecular orbital AM1 and PM3 methods. The numerical results of the structural study are analysed in terms of several stereoelectronic effects and data are compared with available experimental data. Theoretical predictions derived from both methods are in good agreement each other.

Keywords: -3,6-dimethoxy-1,2,4-trioxane, AM1 and PM3 methods, Organic Peroxides

Suggested Citation

Jorge, Nelly and Gómez-Vara, Manuel and Cafferata, Lázaro and Castro, Eduardo Alberto, Theoretical Study of the -3,6-Dimethoxy-1,2,4-Trioxane Molecule (March 2001). Science Direct Working Paper No S1574-0331(04)70461-0, Available at SSRN: https://ssrn.com/abstract=2969502

Nelly Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA ( email )

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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