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, 5 (14), 2373-5

The Conjugation Stabilization of 1,3-butadiyne Is Zero

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The Conjugation Stabilization of 1,3-butadiyne Is Zero

Donald W Rogers et al. Org Lett.

Abstract

[reaction: see text] In contrast to 1,3-butadiene, the textbook example of "conjugation stabilization", G3(MP2) calculations yielding the enthalpy of hydrogenation Delta(hyd)H(298) of 1,3-butadiyne indicate that it is not stabilized by the conjugated configuration of its triple bonds. Differences between ethylenic and acetylenic pi bonds are examined in the light of CAS-MCSCF calculations on 1,3-butadiene and 1,3-butadiyne.

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