摘要： 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. A computational methodology for delineating the donor strength of tripodal ligands has been established, as applied to tris(carbene)borate {NiNO} 10 complexes. The accessibility of nickel( iv ) nitrides via oxygen atom abstraction is also investigated. 出版日期： 2014-09-16 資源來源： Royal Society of Chemistry 識別號： ISSN: 1477-9226 識別號： EISSN: 1477-9234 識別號： DOI: 10.1039/c4dt01426j
