Spectroscopic and theoretical studies on copper(II) complex of maleinitriledithiolate and 1,10-phenanthroline

A complete vibrational spectra analysis of the title complex is performed i n this paper. The molecular geometry, binding, electron structure and spect roscopic properties for the title complex are studied in detail by PM3 or Z INDO/S method. It has been found that this complex has a planar structure b elonging to the symmetry point group C-2v and its ground state is the spin doublet state, By comparison with the observed results, it can be concluded that PM3 methods are reliable to calculate the vibrational spectra of this molecule. It is worth noting that the scientific method of assigning vibra tional spectra for a complicated molecule containing metal is established h erein for the first time by giving main fixed points and pivotal vibrationa l units. Besides the regular symbols, the new defined symbols eta and M pla y an important role in describing the vibrational modes accurately and vivi dly. (C) 2001 Elsevier Science B.V. All rights reserved.