“…Extensive electronic structure and spectroscopic studies of metallo-bis(dithiolenes) have been undertaken as a result of their potential involvement in electrically conducting (115,116,142,145,146,201,202,270,359,(361)(362)(363) and optoelectronic device technologies (113,119,160,248,(364)(365)(366)(367)(368)(369)(370)(371)(372)(373)(374), as well as their presence in the active sites of certain pyranopterin Mo and pyranopterin W enzymes (11, 13, 17, 19, 27, 28, 36, 45- There have been a considerable number of MO calculations performed on four-coordinate square-planar metallo-bis(dithiolene) complexes at various levels of theory (283,327,328,(379)(380)(381)(382)(383)(384). The most important differences in the results of these various calculations rests in the energy level ordering of the valence MOs as well as the degree of metal-sulfur covalency.…”