The conjugation stabilization of 1,3-butadiyne is zero |
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| Authors: | Rogers Donald W Matsunaga Nikita Zavitsas Andreas A McLafferty Frank J Liebman Joel F |
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| Institution: | Department of Chemistry and Biochemistry, Long Island University, Brooklyn, New York 11201, USA. drogers@liu.edu |
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| 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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