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Density functional calculations of the structures and bond energies of Cr(CO)6 and (h6-C6H6)Cr(CO)2(CX) (X=O,S) complexes

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Published in Theoretica Chimica Acta. 1995, vol. 91, no. 3-4, p. 157-167
Abstract Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (eegr6-C6H6)Cr(CO)3 and (eegr6-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 (eegr6-C6H6)Cr(CO)3 and (eegr6-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 pgr-backbonding charge transfer to the CS ligand as compared with CO.
Keywords Density functional theoryMetalLigand bond energiesChromiumArene complexesChalcocarbonyls
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Structures
Research group Groupe Weber
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FURET, Eric, WEBER, Jacques. Density functional calculations of the structures and bond energies of Cr(CO)6 and (h6-C6H6)Cr(CO)2(CX) (X=O,S) complexes. In: Theoretica Chimica Acta, 1995, vol. 91, n° 3-4, p. 157-167. https://archive-ouverte.unige.ch/unige:2864

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