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Density functional theory (DFT) and multi-configurational self-consistent field (MCSCF) calculations are used to investigate the electronic and steric properties of cyclic (alkyl)(amino)carbenes (CAACs). Calculations show CAACs' diverse electronic characteristics in terms of its donor and acceptor capabilities. Reactions of CAACs in methane C-H bond activation via insertion and also as a supporting ligand (L) for L(Cp)M (M = Co, Rh, Ir) motifs via C-H oxidative addition are studied. The binding energies and buried volumes are calculated f
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