Molecular Geometry and Structure-Property Relationships for 1,2-Dithiole-3-Thione Derivatives

Molecular geometry, electronic structure, effect of the substitution and structure physical-chemical property relationship for 1,2dithiole-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.