Issue 39, 2014

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
14 May 2014
Accepted
12 Aug 2014
First published
21 Aug 2014

Dalton Trans., 2014,43, 14689-14695

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

R. A. Juarez, W. Lee, J. M. Smith and H. Wang, Dalton Trans., 2014, 43, 14689 DOI: 10.1039/C4DT01426J

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