Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

W. M.C. Sameera, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

76 Citations (Scopus)

Abstract

Density functional theory (DFT) and density functional theory/molecular mechanics (DFT/MM) methods are useful tools in modern homogeneous catalysis. Calculation, with its ability to characterize otherwise hardly accessible intermediates and transition states, is a key complement to experiment for the full characterization of the often intricate reaction mechanisms involved in transition metal catalysis. DFT and DFT/MM techniques have been applied to the characterization of full catalytic cycles, as those in cross-coupling; to the systematic analysis of single reaction steps common to several catalytic cycles, such as C-H activation; to the elucidation of processes involving different spin states, such as the rebound mechanism for C-H activation; to the identification of transient intermediates with key mechanistic roles, such as those in oxygen-evolving complexes; to the analysis of the catalytic keys to polymerization control, as in olefin polymerization; and to reproduction and rationalization of experimentally reported enantioselectvities, as in the case of olefin dihydroxylation. The currently available techniques provide sufficient accuracy to offer chemical insight into the systems involved in experiment, as proved by the growing body of successful applications in the field. © 2012 John Wiley & Sons, Ltd.
Original languageEnglish
Pages (from-to)375-385
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume2
Issue number3
DOIs
Publication statusPublished - 1 May 2012

Fingerprint

Dive into the research topics of 'Transition metal catalysis by density functional theory and density functional theory/molecular mechanics'. Together they form a unique fingerprint.

Cite this