Abstract
The matrix IR spectra of the Nin + CH4 system have been studied, and quantum-chemical calculations of the Ni-CH4, Ni2-CH4, and Ni3-CH4 complexes have been carried out. The Ni2-CH4 complex is characterized by long Ni-H and Ni-C distances. For Ni3 complexes, these distances are much shorter and the global energy minimum corresponds to the H-Ni3-CH3 structure. In this structure, one of the hydrogen atoms is completely eliminated from methane and goes to the middle of the Ni-Ni bond, forming a trigonal HNi2 < fragment. Based on the calculation, the transition barrier of the Ni-CH4 complex in H-Ni-CH3 was evaluated (8 kcal/mol).
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