Graph theory and molecular orbitals. XII. Acyclic polyenes
- 1 May 1975
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 62 (9), 3399-3405
- https://doi.org/10.1063/1.430994
Abstract
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.Keywords
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