Tests of an exact-exchange-based density-functional theory on transition-metal complexes

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Date: Oct. 2009
From: Canadian Journal of Chemistry(Vol. 87, Issue 10)
Publisher: NRC Research Press
Document Type: Report
Length: 2,995 words

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Abstract :

We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional model, DF07 (J. Chem. Phys. 2007, 127 (12), 124108), is assessed on this benchmark set along with other representative GGA, meta- GGA, and hybrid functionals. DF07 performs remarkably well, despite its exact-exchange foundation, indicating that it properly describes nondynamical correlation in transition-metal-ligand bonds. Key words: density-functional theory, electronic structure methods, computational chemistry. On a compile un ensemble de reference des enthalpies moyennes d'enlevement d'un ligand a partir de trentedeux complexes pertinents a la catalyse et la chimie organometallique. On a evalue le modele de fonctionnelle de densite a base d'echange exact propose recemment, DF07 (J. Chem. Phys. 2007, 127 (12), 124108), sur cet ensemble de reference ainsi que sur l'autre GCA, la meta-GCA, ainsi que d'autres fonctionnelles hybrides. La performance du modele DF07 est remarquablement bonne malgre sa fondation d'echange exact, ce qui indique qu'elle decrit correctement la correlation non dynamique des liaisons entre un ligand et un metal de transition. Mots-cles : theorie de la fonctionnelle de densite, methodes de la structure electronique, chimie des calculs theoriques. [Traduit par la Redaction]

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Gale Document Number: GALE|A212546079