Computational investigation of the reactivity of a hexadienyne derivative.
[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.
Litovitz
Aviva E
AE
Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, NY 14853-1301, USA.
Carpenter
Barry K
BK
Hopf
Henning
H