A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry

摘要: Reliable quantitative predictions from quantum chemical calculations are a rather recent part of the organo-metallic chemistry scene. The delay, compared to rate development in case small-to medium-sized organic molecules, was caused largely by wide variety valence electronic structures which come into play for transition metal organometallics. Such diversity hybridization candidates is challenge commonly used Density Functional approximations, so it has been somewhat surprising that much theoretical and computational progress DF calculations. For insight both power limitations current methodology, therefore, we give descriptive, detailed, but minimally mathematical survey ingredients Hohenberg-Kohn-Sham theory as currently practiced. This overview followed description techniques build realistic physics required approximations. After origins, properties, inter-relationships more widely approximations discussed. In final section, brief account accuracy exchange-correlation way semi-empirical variants calibrated. A suggestive highlights applications organometallics, and, detailed example, study oxygen transfer reactions oxo peroxo complexes presented.