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Why do Cationic Hydridoiridium(III) Complexes with β‐Aminophosphane Ligands Favour the Transfer Hydrogenation of Ketones over the Direct “H 2 ‐Hydrogenation”?—A Computational Approach
Author(s) -
Puchta Ralph,
Dahlenburg Lutz,
Clark Timothy
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200701921
Subject(s) - cationic polymerization , chemistry , ruthenium , density functional theory , transfer hydrogenation , molecule , ab initio , dihydrogen complex , solvent , catalysis , computational chemistry , noyori asymmetric hydrogenation , ab initio quantum chemistry methods , hydrogen , photochemistry , medicinal chemistry , organic chemistry , hydride
Density functional theory and ab initio molecular orbital calculations show that the observed inability of cationic hydridoiridium(III) complexes with β‐aminophosphane ligands to catalyse the direct hydrogenation of carbonyl compounds with dihydrogen (“H 2 ‐hydrogenation”) in contrast to their ruthenium(II) equivalents is due to the inability of H 2 to displace a coordinated solvent molecule from an intermediate hydrido complex.