On the relative stability of cobalt‐ and nickel‐based amidinate complexes against β‐migration |
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| Authors: | Jiaye Li Jinping Wu Chenggang Zhou Bo Han Xinjian Lei Roy Gordon Hansong Cheng |
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| Affiliation: | 1. Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences Wuhan, Wuhan, People's Republic of China 43007;2. Air Products and Chemicals, Inc., 1969 Palomar Oaks Way, Carlsbad, CA 92011;3. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138;4. Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, Allentown, PA 18195 |
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| Abstract: | 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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | β ‐migration amidinate complexes ALD |
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