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Abstract

Carbenes are organic reactive intermediates which posses two energetically close spin states with different electronic structure and chemical properties. Accurate calculation of the energy difference between these two spin states is a valuable tool for prediction of carbene chemistry. The present work thoroughly investigates the application of single-reference and multi-reference correlated wave function methods as well as Kohn-Sham density functional theory for the accurate calculation of the geometric / electronic structure and reactivity of the aryl carbenes. Furthermore, effects of solvation and complexation of aryl-carbenes are investigated in detail and such interactions are investigated using the local energy decomposition in order to shed light into their physical nature.