Yang Li-fen, Peng Zheng-he, Wang Shou-xing, Fang Chen-jie
Department of Chemistry, Wuhan University, Hubei 430072, Wuhan, China
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):481-7. doi: 10.1016/s1386-1425(03)00253-1.
The complete IR spectra of the title complex Ni(mnt)(bpy) (mnt=maleonitriledithiolate, bpy=2,2'-bipyridine) and a new method to analyze vibrational spectra for such a complicated metal complex are reported in this paper. The molecular geometry, binding, electronic structure and spectroscopic property of it have been studied in detail by theoretical calculations. The geometry optimization from PM3 calculations give that this molecule is of a planar structure with the symmetry point group C(2v) and its ground state is the spin triplet state. The vibrational and electronic spectra were calculated by PM3 and ZINDO/S methods, respectively. The scientific method of analyzing vibrational spectra is established herein by giving main fixed points and pivotal vibrational units. Besides the regular symbols, the new defined symbols eta and M play an important role in describing the vibration modes accurately and vividly.
本文报道了标题配合物Ni(mnt)(bpy)（mnt = 马来二腈二硫醇盐，bpy = 2,2'-联吡啶）的完整红外光谱以及一种分析此类复杂金属配合物振动光谱的新方法。通过理论计算详细研究了其分子几何结构、键合、电子结构和光谱性质。PM3计算的几何优化结果表明，该分子具有平面结构，对称点群为C(2v)，其基态为自旋三重态。分别用PM3和ZINDO/S方法计算了振动光谱和电子光谱。通过给出主要固定点和关键振动单元，在此建立了分析振动光谱的科学方法。除了常规符号外，新定义的符号eta和M在准确、生动地描述振动模式方面起着重要作用。
