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报道了标题配合物Ni(mnt)(dmbpy)溶液的电子光谱、粉末样品部分IR光谱及量子化学理论研究结果.PM3方法的几何优化表明,该配合物分子为平面结构,其对称性属于C_(2v)点群,基态为自旋三重态.结合ZINDO方法的CI计算,解释了实测电子光谱,发现该配合物在可见区450～550nm存在本质上属于配体dmbpy到配体mnt~(2-)的荷移跃迁(LL′CT).建立了解析复杂分子振动光谱的一种新方法:根据理论计算所得三维动态图象,对于每一个正则模,先给出固定不动的点,再给出关键性的振动类型.在本方法中,用符号η(X)定义了一种新的沿给定方向起伏或跳动式的振动类型。
The electronic spectra of the title complex Ni (mnt) (dmbpy) solution and the IR spectra and quantum chemical theory of the sample were reported.The geometric optimization of the PM3 method showed that the complex has a planar structure and its symmetry belongs to C_ ( 2v) point group, the ground state is the spin triplet state.According to CI calculation of ZINDO method, the measured electron spectra are explained and found that the complex exists in the visible region of 450 ~ 550nm essentially belongs to the ligand dmbpy to the ligand mnt ~ (2- (LL’CT) .A new method for the analysis of vibrational spectra of complex molecules is established. According to the theoretical calculation of the resulting three-dimensional dynamic images, for each regular mode, a fixed point is given first and then In this method, a new type of vibration that fluctuates or beats along a given direction is defined by the symbol η (X).