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Issue 5, 2012
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A valence bond view of isocyanides' electronic structure

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Abstract

High level Valence Bond calculations support a predominantly carbenic electronic structure for isocyanides, with a secondary zwitterionic character, despite their linear geometry. This geometry results from the significant energetic stabilization due to nitrogen π lone pair donation. Results are not changed by substitution or solvation effects.

Graphical abstract: A valence bond view of isocyanides' electronic structure

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Article information


Submitted
20 Jan 2012
Accepted
22 Feb 2012
First published
08 Mar 2012

New J. Chem., 2012,36, 1137-1140
Article type
Letter

A valence bond view of isocyanides' electronic structure

R. Ramozzi, N. Chéron, B. Braïda, P. C. Hiberty and P. Fleurat-Lessard, New J. Chem., 2012, 36, 1137
DOI: 10.1039/C2NJ40050B

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