Computational Studies of Catalysis Mediated by Transition Metal Complexes
Description:
Computational methods were employed to investigate catalytic processes. First, DFT calculations predicted the important geometry metrics of a copper–nitrene complex. MCSCF calculations supported the open-shell singlet state as the ground state of a monomeric copper nitrene, which was consistent with the diamagnetic character deduced from experimental observations. The calculations predicted an elusive terminal copper nitrene intermediate. Second, DFT methods were carried out to investigate the …
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Date:
May 2019
Creator:
Jiang, Quan
Partner:
UNT Libraries