ISSN:
0040-5744
Keywords:
Key words: Density functional theory
;
Metal-ligand bond energies
;
Chromium
;
Arene complexes
;
Chalcocarbonyls
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) at the local and nonlocal level of theory using different functionals. Good agreement is obtained with experiment for both optimized geometries and metal–ligand binding energies. In particular, a comparison of metal–arene bond energies calculated for the (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) complexes correlates well with kinetic data demonstrating that substitution of one CO group by CS leads to an important labilizing effect of this bond, which may be primarily attributed to a larger π-backbonding charge transfer to the CS ligand as compared with CO.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01114983
Permalink
