On the Relative Stability of Cobalt- and Nickel-Based Amidinate Complexes Against -Migration
نویسندگان
چکیده
We present a first-principles study on the relative stability of cobaltand nickel-based amidinate complexes against -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 migration were evaluated. The predicted relative stability of the selected compounds is consistent with experimental observations. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 756–763, 2009
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