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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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Publication details

The article was received on 20 Jan 2012, accepted on 22 Feb 2012, published on 08 Mar 2012 and first published online on 08 Mar 2012


Article type: Letter
DOI: 10.1039/C2NJ40050B
Citation: New J. Chem., 2012,36, 1137-1140
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    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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