GEOMETRIES AND PROPERTIES OF THE HETEROBIMETALLIC PHOSPHIDO-BRIDGED COMPLEX: CpW(CO)2(n-PPh2).Mo(CO)5

Geometries and properties of the 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 . 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 #(CO) band at 1876 cm–1 at room temperature and #(13CO) at 218.69 ppm at 210 K.

• Wang J.
• Cao W.
• Shi X.

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