title: Computational investigation of the reactivity of a hexadienyne derivative.
abstract: [reaction: see text] The mechanisms of perphenylbutenyne reactivity are examined through B3LYP and multireference ab initio calculations on model systems. Calculations for the formation of a naphthalene derivative suggest a process similar to that seen previously in the literature. A new mechanism for perphenylbutenyne dimerization to form a semibullvalene derivative is proposed and supported by calculations.
authors.affiliation: Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, NY 14853-1301, USA.
authors.forename: Aviva E
authors.initials: AE
authors.lastname: Litovitz
authors.forename: Barry K
authors.initials: BK
authors.lastname: Carpenter
authors.forename: Henning
authors.initials: H
authors.lastname: Hopf