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Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches

Citation

Yates, BF and Basch, H and Musaev, DG and Morokuma, K, Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches, Journal of Chemical Theory and Computation, 2, (5) pp. 1298-1316. ISSN 1549-9618 (2006) [Refereed Article]

DOI: doi:10.1021/ct050320e

Abstract

Molecular orbital and hybrid ONIOM (both IMOMO and IMOMM) calculations have been carried out on the important reaction of H2 with a binuclear zirconium dinitrogen complex to test the efficacy of several structural models of the ancillary ligand. The complete experimental ligand, PhP(CH 2SiMe2NSiMe2CH2)2PPh, in the zirconium complex has been treated at the IMOMM level, while two smaller approximations of the ligand, HP(CH2SiH2NSiH 2CH2)2PH and (PH3) 2(NH2)2, have received the full molecular orbital treatment. The mechanism of dihydrogen addition has been compared with our earlier study (Basch, Musaev, and Morokuma J. Am. Chem. Soc. 1999, 121, 5754-5761). We find that the substituent effects do cause some small changes in both the structures of the complexes studied and the activation energies of the transition structures. However for the most part the potential energy profiles are very similar to our earlier study and lend support to our use of simple theoretical models to represent moderately large experimental structures. © 2006 American Chemical Society.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Inorganic Chemistry
Research Field:Transition Metal Chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding Knowledge
Objective Field:Expanding Knowledge in the Chemical Sciences
Author:Yates, BF (Professor Brian Yates)
ID Code:43152
Year Published:2006
Web of Science® Times Cited:11
Deposited By:Chemistry
Deposited On:2006-08-01
Last Modified:2007-04-04
Downloads:0

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