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Dafang Ji, Yongcheng Wang, Yanzi Jin, Lngling Lv, Cuilan Wang and Jingyan Nian A two-state reactivity rationale for the reaction of ta atom with acetonitrile in the gas phase International Journal of Quantum Chemistry 112

Version of Record online: 6 MAR 2012 | DOI: 10.1002/qua.23287

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The chemistry of group transition metals with hydrocarbons involves the interaction of multiple potential energy surfaces, often accompanied by the process of spin-inversion. First-principles calculations are here employed to gain insight into this mechanism, in particular looking at the C-CN activation reaction of acetonitrile with gas-phase Ta.

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