New Theoretical Description of the Carbon-Carbon Triple Bond

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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 σ and π 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 σ−π description.