Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functional

Heiko Jacobsen*, Luigi Cavallo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

The title reaction has been subjected to a density functional study utilising the newly proposed B3LYP* hybrid functional (M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc., 2001, 107, 48). The results are compared to the standard approaches for pure and hybrid density functional calculations BLYP and B3LYP, respectively. The molecules considered in the present work generally constitute open shell transition metal complexes, and it was found that the B3LYP* values are in better quantitative agreement with B3LYP values, but in better qualitative agreement with BLYP values.

Original languageEnglish (US)
Pages (from-to)3747-3753
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume6
Issue number13
DOIs
StatePublished - Jul 7 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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