Density Functional Analysis of the Isomers of 3,6-Diphenyl-1, 2, 4, 5-Tetroxane Molecule

Science Direct Working Paper No S1574-0331(04)70080-6

7 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

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

M.E. Gómez-Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Date Written: October 2001

Abstract

We present the results of theoretical calculations of 3,6-diphenyl-1,2,4,5-tetroxane molecule derived from AM1 and PM3 semiempirical methods and B3LYP Density Functional Study procedure in order to determine the relative stabilities of the different isomers. In order to analyze the main factors contributing to the corresponding stabilities we resort to stereoelectronic effects as well as to steric factors. Theoretical predictions are compared with available experimental data and some disagreements are found.

Keywords: Physical Chemistry > Computational Chemistry, physchem/0110011

Suggested Citation

Jorge, N. and Cafferata, Lázaro and Gómez-Vara, M.E., Density Functional Analysis of the Isomers of 3,6-Diphenyl-1, 2, 4, 5-Tetroxane Molecule (October 2001). Science Direct Working Paper No S1574-0331(04)70080-6, Available at SSRN: https://ssrn.com/abstract=2966472

N. Jorge

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

M.E. Gómez-Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

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