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Journal of Structural Chemistry

2016 year, number 5

Geometries and properties of the heterobimetallic phosphido-bridged complex: CpW(CO)2(m-PPh2)Mo(CO)5

J. Wang1, X. Shi1, W. Cao2
1Xuzhou Institute of Technology, Xuzhou, P. R. China
2Beijing University of Technology, Beijing, P. R. China
Keywords: DFT, metal-metal bond, semi-bridging carbonyl, AIM, NBO


Geometries and properties of the CpW(CO)2(m-PPh2)Mo(CO)5 complex are investigated theoretically through HF and DFT methods. Computational results reveal that the most accurate structural parameters can be predicted at the B2PLYP/SDD level of theory. AIM and NBO analyses are performed to investigate the nature of the Mo-W and the metal-carbonyl interaction in CpW(CO)2(m-PPh2)Mo(CO)5. It is confirmed that there is a Mo-W bond and a semi-bridging carbonyl group in the complex. The formation of the Mo-W bond accompanies the dominant charge transfer interactions: BD(1)Mo1-W2 ® BD*(1)Mo1-W2 and BD(2)Mo1-W2 ® BD*(2)Mo1-W2. The real interaction between W and the CO ligand coordinated to molybdenum explains the observed IR n(CO) band at 1876 cm-1 at room temperature and d(13CO) at 218.69 ppm at 210 K.