New Theoretical Description of the Carbon-Carbon Triple Bond

Abstract

We present new theoretical results on the carbon-carbon triple bond which suggests that such bonds may be better described in terms of "bent bonds" than by the traditional combination of $\sigma$ and $\pi$ bonds. By use of correlated wave functions such behavior is explicitly demonstrated for difluoroacetylene. These represent the first quantitative calculations which document a case where a triple "bent-bond" description is energetically favored over a $\sigma -\pi$ description.