Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (8): 962-970.

Original Articles

### 化合物Mo(CO)~n^+(n=1～6)构型和键离能的密度泛函研究

1. 福州大学化学系.福州(350002);福州大学结构化学国家重点实验室
• 出版日期:2000-08-15 发布日期:2000-08-15

### A density functional study on the geometries and bond dissociation energies of Mo(CO)~n^+(n=1～6) compounds

Zhang Yongfan;Xiang Shengchang;Li Junqian

1. Fuzhou Univ, Dept Chem.Fuzhou(350002)
• Online:2000-08-15 Published:2000-08-15

The ground geometries of Mo(CO)~n^+(n=1～6) compounds were studied by using DFT/B3LYP method. The structure and ground state of each fragment ion are C~∞~ν(^6∑^+), D~∞~h(^6∑~g^+), C~2~υ(^2A~2) or D~3~h(^6A~1), D~4~H(^4A~1~g), C~2~ν(^2B~2) or C~4~ν'(^2B~1), and D~3~d(^2A~1~g) for n=6 sequentially. The results indicate that the geometry of each species (n≥3) is sensitive to the spin state. the sequential bond dissociation energies (D~0) for CO－Mo (CO)~n~-~1^+ are also calculated, and the results are in good agreement with the experiment, while the D~0 for n=3 is too small. The D~0 values varied nonmonotonically with the number of ligands were discussed in term of 5s4d hybridization of Mo atom. In addition, the relations between the number of CO and the stability of fragment ions were discussed by analyzing the spin multiplicities of the system.

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