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 may be better described in terms of bent bonds than by the traditional combination of $\ensuremath{\sigma}$ and $\ensuremath{\pi}$ 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 $\ensuremath{\sigma}\ensuremath{-}\ensuremath{\pi}$ description.