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Computational evaluation of tris(carbene)borate donor properties in {NiNO}(10) complexes
Ruth A Juarez1, Wei-Tsung Lee, Jeremy M Smith
1Department of Chemistry and Biochemistry, New Mexico State University, Las Cruces, NM 88003, USA. haobin.wang@ucdenver.edu.
Abstract:
Electronic structure calculations are performed to characterise the structures, energies, and spectroscopic data for a series of four-coordinate tris(carbene)borate {NiNO}(10) complexes. There is excellent agreement between the computational and experimental results for known complexes, allowing for structure-function relationships to be delineated. Calculations that provide insights into the synthetic accessibility of nickel(iv) nitrides by oxygen atom abstraction from these complexes are also reported.
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