Geometries and properties of the heterobimetallic phosphido-bridged complex:

Abstract

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 ν(CO) band at 1876 cm^–1 at room temperature and δ(¹³CO) at 218.69 ppm at 210 K.