A valence bond view of isocyanides' electronic structure

作者:Ramozzi Romain; Cheron Nicolas; Braida Benoit; Hiberty Philippe C; Fleurat Lessard Paul*
来源:New Journal of Chemistry, 2012, 36(5): 1137-1140.
DOI:10.1039/c2nj40050b

摘要

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 p lone pair donation. Results are not changed by substitution or solvation effects.

  • 出版日期2012