Li, Jiaye, Jinping Wu, Chenggang Zhou, Bo Han, Xinjian Lei, Roy Gordon, and Hansong Cheng. 2009. “On the Relative Stability of Cobalt- and Nickel-Based Amidinate Complexes Against ?-Migration.” International Journal of Quantum Chemistry 109 (4) (March 15): 756–763. doi:10.1002/qua.21880.
We present a first-principles study on the relative stability of cobalt- and nickel-based amidinate complexes against β-migration using density functional theory. Factors that influence the reactivity of these compounds were carefully addressed and the calculated molecular structures are in excellent agreement with the available crystal structural data. Reaction energies as well as activation barriers of β-migration were evaluated. The predicted relative stability of the selected compounds is consistent with experimental observations.