| Literature DB >> 12841733 |
Donald W Rogers1, Nikita Matsunaga, Andreas A Zavitsas, Frank J McLafferty, Joel F Liebman.
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.Entities:
Year: 2003 PMID: 12841733 DOI: 10.1021/ol030019h
Source DB: PubMed Journal: Org Lett ISSN: 1523-7052 Impact factor: 6.005