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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry