Issue 5, 2012

A valence bond view of isocyanides' electronic structure

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

Supplementary files

Article information

Article type
Letter
Submitted
20 Jan 2012
Accepted
22 Feb 2012
First published
08 Mar 2012

New J. Chem., 2012,36, 1137-1140

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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