Conformational Analysis of 1,2,4,5-Tetroxane

Science Direct Working Paper No S1574-0331(04)70267-2

12 Pages Posted: 23 May 2017 Last revised: 9 Dec 2017

See all articles by Nelly Jorge

Nelly Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

NL Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Manuel Gómez-Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: May 2002

Abstract

Different theoretical procedures are applied to make a conformational study of the 1,2,4,5-tetroxane molecule: AM1 semiempirical method, RHF method at the 6.31+G and 6-311+G basis set levels and B3LYP density functional method at the same basis set levels. The molecular stability is analyzed on the basis of different stereo-electronic and symmetry features. There is a general agreement among these methods and all of them predict the conformation as the most stable conformer.

Keywords: 1,2,4,5-Tetroxane, Ab initio methods, Density Functional Methods

Suggested Citation

Jorge, Nelly and Jorge, NL and Gómez-Vara, Manuel and Castro, Eduardo Alberto, Conformational Analysis of 1,2,4,5-Tetroxane (May 2002). Science Direct Working Paper No S1574-0331(04)70267-2, Available at SSRN: https://ssrn.com/abstract=2969273

Nelly Jorge (Contact Author)

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

Avda. Libertad 5600
Corrientes
Argentina

NL 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

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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