title: Computational evaluation of tris(carbene)borate donor properties in {NiNO}(10) complexes.
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.
authors.affiliation: Department of Chemistry and Biochemistry, New Mexico State University, Las Cruces, NM 88003, USA. haobin.wang@ucdenver.edu.
authors.forename: Ruth A
authors.initials: RA
authors.lastname: Juarez
authors.forename: Wei-Tsung
authors.initials: WT
authors.lastname: Lee
authors.forename: Jeremy M
authors.initials: JM
authors.lastname: Smith
authors.forename: Haobin
authors.initials: H
authors.lastname: Wang
mesh_terms: D001881:Borates / Q000737:chemistry*; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry; D009589:Nitrogen Oxides / Q000737:chemistry*
chemical_list: D001881:Borates; D056831:Coordination Complexes; D009589:Nitrogen Oxides; C003320:sodium nitride; C030011:carbene; D009532:Nickel; D009584:Nitrogen; C087991:nitrosyl chloride; D008697:Methane