Ab Initio MO and MM Study on the Nature of [Ru(P-P)2"H3"]+ (P-P

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Organometallics 1994,13, 4008-4016

Ab Initio MO and MM Study on the Nature of [Ru(P-P)fH3”]+(P-P = dppb, diop, dpmb, dppe) Complexes Feliu Maseras,??$Nobuaki Koga,t>sand Keiji Morokuma*JtJ Institute for Molecular Science, MyodaGi, Okazaki 444, Japan, School of Informatics and Sciences and Graduate School of Human Informatics, Nagoya University, Nagoya 464-01, Japan, and Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 Received April 29, 1994@

A theoretical study has been carried out on [Ru(P-P)2H