MOLECULAR GEOMETRY AND STRUCTURE-PROPERTY RELATIONSHIPS FOR 1,2-DITHIOLE-3-THIONE DERIVATIVES
Authors: BELAIDI S., MELKEMI N., BOUZIDI D.
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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.