Theoretical and Experimental Study of the Vibrational Spectra of 3,6-Diphenyl-1,2,4,5-Tetroxane

Science Direct Working Paper No S1574-0331(04)70338-0

9 Pages Posted: 31 May 2017 Last revised: 16 Dec 2017

See all articles by Nelly Jorge

Nelly Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

N. Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

M.G. Castellanos

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

M.G. Vara

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: September 2000

Abstract

We perform a theoretical and experimental study of the vibrational spectrum of the title compound in order to present its molecular characterization and to ascertain the main electronic influences on its energetic stability. Two semiempirical procedures are employed (AM1 and PM3) together with a Density Functional Theory method (B3LYP) and an technique at the 6-31G(dp) basis set level.

Keywords: 3,6-diphenyl-1,2,4,5-tetroxane, Vibrational spectra, Theoretical AM1, PM3, B3LYP and methods

Suggested Citation

Jorge, Nelly and Jorge, N. and Castellanos, M.G. and Vara, M.G. and Cafferata, Lázaro, Theoretical and Experimental Study of the Vibrational Spectra of 3,6-Diphenyl-1,2,4,5-Tetroxane (September 2000). Chemistry Preprint Archive Vol. 2000, Issue 9, pp 198-206. Available at SSRN: https://ssrn.com/abstract=2969360

Nelly Jorge (Contact Author)

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

Avda. Libertad 5600
Corrientes
Argentina

N. Jorge

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

M.G. Castellanos

Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA

Avda. Libertad 5600
Corrientes
Argentina

M.G. 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

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