%0 Journal Article
%T MOLECULAR GEOMETRY AND STRUCTURE-PROPERTY RELATIONSHIPS FOR 1,2-DITHIOLE-3-THIONE DERIVATIVES
%A BELAIDI S.
%A MELKEMI N.
%A BOUZIDI D.
%J International Journal of Chemical Research
%D 2012
%I Bioinfo Publications
%X 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 reported and discussed in terms of the biological activity of 1,2-dithiole-3-thione derivatives.
%K 1
%K 2-dithiole-3-thione
%K QSAR Properties
%K Structure
%K Ab intio
%K DFT
%U http://bioinfopublication.org/jouarticles.php?opt=&jouid=BPJ0000219&my=12-2012&vol=4&iss=2