Computational evaluation of tris(carbene)borate donor properties in {NiNO}10 complexes

Please use this identifier to cite or link to this item: https://ir.lib.ncu.edu.tw/handle/987654321/101296

Title:	Computational evaluation of tris(carbene)borate donor properties in {NiNO}10 complexes
Authors:	李韋宗;Juarez, Ruth A;Lee, Wei-Tsung;Smith, Jeremy M;Wang, Haobin
Contributors:	理學院化學學系
Date:	2014-10-21
Issue Date:	2026-04-21 14:29:39 (UTC+8)
Publisher:	Royal Society of Chemistry
Abstract:	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
Appears in Collections:	[Department of Chemistry] journal & Dissertation

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