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2. MOLECULAR GEOMETRY AND STRUCTURE-PROPERTY RELATIONSHIPS FOR 1,2-DITHIOLE-3-THIONE DERIVATIVES

Author

Bouzidi D, Belaidi S, and Melkemi N

Subjects
Bond length, Dipole, Quantitative structure–activity relationship, Molecular geometry, Chemistry, Computational chemistry, 3h 1 2 dithiole 3 thione, Ab initio, Electronic structure, Standard enthalpy of formation
Abstract

Molecular geometry, electronic structure, effect of the substitution and structure physical-chemical property relationship for 1,2- dithiole-3-thione derivatives, have been studied by molecular mechanics, PM3, Ab initio, DFT and QSAR method. In the present work, the calculated values, namely net charges, bond lengths, dipole moments, electron-affinities, heats of formation and QSAR properties, are report- ed and discussed in terms of the biological activity of 1,2-dithiole-3-thione derivatives. Keywords- 1,2-dithiole-3-thione, QSAR Properties, Structure, Ab intio, DFT

Published
2012
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