Why do cationic hydridoiridium(III) complexes with beta-aminophosphane ligands favour the transfer hydrogenation of ketones over the direct "H2-hydrogenation"? - a computational approach

R. Puchta, L. Dahlenburg, Tim Clark

Research output: Contribution to journalArticlepeer-review

Abstract

Density functional theory and ab initio molecular orbital calculations show that the observed inability of cationic hydridoiridium(III) complexes with beta-aminophosphane ligands to catalyse the direct hydrogenation of carbonyl compounds with dihydrogen ("H2-hydrogenation") in contrast to their ruthenium(II) equivalents is due to the inability of H2 to displace a coordinated solvent molecule from an intermediate hydrido complex.
Original languageEnglish
Pages (from-to)8898-8903
Number of pages6
JournalChemistry
Volume14
Issue number29
DOIs
Publication statusPublished - 2008

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