Conformational Study of 2-Dioxane Molecule and its Halogenated Derivatives from the Semiempirical Am and Pm3 Molecular Orbital Methods

Science Direct Working Paper No S1574-0331(04)70468-3

12 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

A conformational study of 1,2-dioxane and several halogenated derivatives is performed through the employment of the Molecular Orbital Theory. Semiempirical AM1 and PM3 methods are applied and the resulting numerical values are discussed in a comparative fashion. Besides, theoretical results are analyzed in comparison with available experimental and data. The different electronic factors determining the stability of the conformers are discussed and they allow one to rationalize the differential stabilities of the different conformers.

Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0103029

Suggested Citation

Jorge, Nelly and Gómez-Vara, Manuel and Cafferata, Lázaro and Castro, Eduardo Alberto, Conformational Study of 2-Dioxane Molecule and its Halogenated Derivatives from the Semiempirical Am and Pm3 Molecular Orbital Methods (March 2001). Science Direct Working Paper No S1574-0331(04)70468-3, Available at SSRN: https://ssrn.com/abstract=2969509

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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