Structures, Energetics, Relative Stabilities, and Out-of-Plane Distortivities of Skeletally Disubstituted Benzenes, (CH)4X2 (X = N, P, C-, Si-, O+, and S+): An ab Initio and DFT Study

U Deva Priyakumar,G Narahari Sastry

doi:10.1021/ja001849i

Structures, Energetics, Relative Stabilities, and Out-of-Plane Distortivities of Skeletally Disubstituted Benzenes, (CH)4X2 (X = N, P, C-, Si-, O+, and S+): An ab Initio and DFT Study

U Deva Priyakumar, G Narahari Sastry

https://doi.org/10.1021/ja001849i

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Journal: Journal of the American Chemical Society	Publication Date: Oct 26, 2000
Citations: 28

Affiliation: Pondicherry University

#Ab Initio Molecular Orbital Theory #Hartree−Fock + Show 8 more

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Abstract

The positional isomers of disubstituted benzenes, (CH)4X2 (X = N, P, C-, Si-, O+, and S+), are studied using ab initio molecular orbital theory at Hartree−Fock (HF), MP2, and CCSD(T) levels and als...

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