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• W2010656487 abstract "The reaction singlet potential energy curves of reactions Ni(d9 s1 3D)+CH2(3B1)→H2+NiC and Ni(d9s1 3D)+CH2(3B1)→trans-HNiCH, and the electronic and geometric structures and vibrational frequencies of all intermediates and transition states in the reactions above have been studied at B3LYP/6-311+G(2d,2p) and B3LYP/6-311++G(3df,2p) levels. The former reaction is predicted to be endothermic by about 32.9 kJ mol−1, and the latter exothermic by about 65.9 kJ mol−1. At low energy levels, the formation of trans-HNiCH would be the dominant process, while at high energy levels, the formation of H2+NiC would be the dominant process." @default.
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• W2010656487 date "2003-11-01" @default.
• W2010656487 modified "2023-09-24" @default.
• W2010656487 title "CH2 activation by naked Ni0 atom. A DFT study" @default.
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• W2010656487 doi "https://doi.org/10.1016/j.theochem.2003.07.006" @default.
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