Abstract
RHF and DFT calculations were carried out to study the optimized molecular geometries and vibrational characteristics of the 4,5-ethylenedithio-1,3-dithiole-2-thione (EDT-DTT) and 4,5-ethylenedithio-1,3-dithiole-2-one (EDT-DTO) molecules and their radical cations and anions. It is found that the anionic radical of the EDT-DTO molecule is unstable. Both the neutral molecules and their radical cations have non-planar structures with C 2 symmetry while the radical anion of the EDT-DTT molecule has non-planar structure with C 1 symmetry. It is found that the most of the vibrational characteristics of the radicals are similar to their corresponding neutral molecules, however, for some of the modes significant changes are noticed. As a result of anionic radicalization of EDT-DTT, the IR intensity and Raman activity increase and Raman band becomes polarized for both the CH 2 twisting modes. Drastic enhancements in the Raman activity and reduced IR intensity are noticed for the C S/O stretching mode in going from neutral molecules to their radical ions consistent with charge separation along this bond. The C S and C C stretching wavenumber changes are consistent with corresponding bond length changes in going from neutral to their radical ions.
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