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• W2073571657 abstract "Ab initio molecular orbital calculations on CpIr(PH3)H3+ yield an optimized structure for the ground state which is very close to the neutron structure of a related complex. The hydrogen site exchange process is computed to occur with an activation energy of 17.0 kcal mol−1 via an η2-H2 species which constitutes a pairwise exchange mechanism in agreement with the NMR lineshape analysis of [(η-C5R5)Ir(L)H3]BF4 (RH, Me; L = various phosphines). No evidence was found for an ‘open’ or ‘closed’ η3-H3 isomer as a stationary point on the potential energy surface, which would correspond to a random exchange mechanism. The computed energy differences between hypothetical η3-H3 geometries and the ground state were found to be prohibitively high. Kinetic isotope effect calculations performed on partially deuterated analogs are in agreement with experimental data and confirm the viability of an η2-H2 species as the transition state." @default.
• W2073571657 created "2016-06-24" @default.
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• W2073571657 date "1998-05-01" @default.
• W2073571657 modified "2023-10-09" @default.
• W2073571657 title "Hydrogen site exchange in CpIr(PR3)H3+ complexes" @default.
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• W2073571657 doi "https://doi.org/10.1016/s0020-1693(97)05862-3" @default.
• W2073571657 hasPublicationYear "1998" @default.
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