title: The conjugation stabilization of 1,3-butadiyne is zero.
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.
authors.affiliation: Department of Chemistry and Biochemistry, Long Island University, Brooklyn, New York 11201, USA. drogers@liu.edu
authors.forename: Donald W
authors.initials: DW
authors.lastname: Rogers
authors.forename: Nikita
authors.initials: N
authors.lastname: Matsunaga
authors.forename: Andreas A
authors.initials: AA
authors.lastname: Zavitsas
authors.forename: Frank J
authors.initials: FJ
authors.lastname: McLafferty
authors.forename: Joel F
authors.initials: JF
authors.lastname: Liebman