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January 24, 2010 | History

Heterolytic dihydrogen splitting and pK(a) studies of transition metal hydrides: A density functional study 1 edition

Heterolytic dihydrogen splitting and pK(a) studies of transition metal ...
Marco Zimmer-De Iuliis

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Heterolytic dihydrogen splitting and pK(a) studies of transition metal hydrides: A density functional study.

Published 2006 .
Written in English.

About the Book

DFT calculations were performed on model complexes of MH(NHCMe2 CMe2NH2)(PPh3)2, M = Ru (1), Os (2) to explore the mechanism of catalytic homogeneous hydrogenation of polar bonds using ruthenium based diamine/diphosphine or bisphosphine systems. The ligands PPh3 and 2,3,-diamino-2,3-dimethylbutane were simplified to PH3 and ethylenediamine. Dihydrogen activation by 1 and 2 was found to have five essential steps: free hydrido-amido species and H2(g), approach of H2 to the metal, formation of an eta2-H2 complex, elongation and breaking of the H2 bond, and formation of a trans-dihydride. Two stable conformers exist for the eta2-H 2 complex with osmium, but only one was located with ruthenium. In the presence of alcohol, the activation barrier for the H2-splitting was calculated to be 6 kcal/mol lower.A possible correlation was investigated between the pKalpha THF of 13 acids and the gas-phase proton affinity of their conjugate bases as calculated by DFT methods. A poor correlation was found.

Edition Notes

Source: Masters Abstracts International, Volume: 44-06, page: 2810.

Advisor: Robert Morris

Title on bound thesis: Heterolytic dihydrogen splitting and pK(a) studies of transition metal hydrides: A theoretical study.

Thesis (M.Sc.)--University of Toronto, 2006.

Electronic version licensed for access by U. of T. users.

ROBARTS MICROTEXT copy on microfiche.

The Physical Object

Pagination
x, 49 leaves.
Number of pages
49

ID Numbers

Open Library
OL19215567M
ISBN 13
9780494163221

History Created December 11, 2009 · 2 revisions Download catalog record: RDF / JSON

January 24, 2010 Edited by WorkBot add more information to works
December 11, 2009 Created by WorkBot add works page