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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (6): 991-995. 上一篇    下一篇

研究论文

(XNR)_4立方簇合物结构与稳定性的DFT研究

武海顺;许小红;张富强;张聪杰   

  1. 山西师范大学化学系,临汾(041004)
  • 发布日期:2002-06-15

A DFT Study on Structures and Stability of (XNR)_4 Cubic Clusters

Wu Haishun;Xu Xiaohong;Zhang Fuqiang;Zhang Congjie   

  1. Department of Chemistry, Shanxi Normal University,Linfen(041004)
  • Published:2002-06-15

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366

被引次数

2

用密度泛函理论(DFT)，在B3LYP/CEP-121G水平上，首次对(XNR)_4 [X = C， Si，Ge，Sn，Pb；R = H，CH_3，C(CH_3)_3，Si(CH_3)_3，C_6H_5]立方簇合物的 几何构型、电子结构、振动光谱和化学键性质进行了研究，并对其分子碎片(XNR) _2进行了相同方法的优化计算。结果表明，(CNR)_4对应原5种结构均不能稳定存在 。(XNH)_4对应原5种结构稳定性较低。对于同一取代基R，簇合物的稳定性大小顺 序为：(PbNR)_4>(SnNR)_4>(GeNR)_4>(SiNR)_4>(CNR)_4。

关键词: 簇状化合物, 化学键, 构型, 电子结构

The optimized geometries, infrared spectra and bonding behavior of (XNR)_4 [X = C, Si, Ge, Sn, Pb; R = H, CH_3, C(CH_3)_3, Si(CH_3)_3, C_6H_5] cubic clusters and their fragments (XNR)_2 were investigated using B3LYP(DFT) method at compact effective potential CEP-121G level for the first time. The results show that the structure of (XNR)_4 is not stable as X = C, the stability of (XNH)_4 is the lowest as R = H. For the same substituent R, the order of stability of cubic clusters is that: (PbNR)_4>(SnNR)_4>(GeNR)_4>(SiNR)_4>(CNR)_4.

Key words: CLUSTER COMPOUND, CHEMICAL BONDS, CONFIGURATION, ELECTRONIC STRUCTURE

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