Graph Theory and Molecular Orbitals. XII. Acyclic Polyenes
I. Gutman,a B. Ruščić,a N. Trinajstić,a,b and C. F. Wilcox, Jr.a,c
a Rugjer Bošković Institute, Zagreb, Croatia
b Department of Chemistry, Faculty of Natural Sciences and Mathematics, University of Zagreb, Zagreb, Croatia
c on leave from: Department of Chemistry, Cornell University, Ithaca, NY
J. Chem. Phys.
62(9), 3399-3405 (1975)
A graph-theoretical study of acyclic polyenes is carried out with an emphasis on the influence of branching on several molecular properties.
A definition of branching is given and several branching indices are analyzed.
The case of polyenes without a Kekulé structure is discussed briefly.
The main conclusions are:
(a) thermodynamic stability of conjugated polyenes decreases with branching, but
(b) reactivity, in general, increases with branching.