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On the Energy Additivity of the Acyclic Polyene Reference Structure for Aromaticity
Author(s) -
Schaad L. J.,
Hess B. A. Jr.
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000084
Subject(s) - chemistry , additive function , polyene , aromaticity , computational chemistry , conjugated system , molecule , ethylene , computation , stereochemistry , organic chemistry , algorithm , catalysis , polymer , computer science , mathematical analysis , mathematics
Because of their energy additivity, acyclic conjugated hydrocarbons are used as reference structures in the computation of the aromatic character of cyclic compounds. The origin of this additivity is investigated by treating conjugated acyclics as collections of perturbed ethylene molecules. Odd order perturbations affect individual orbital energies, but, at least for most acyclics, do not change total π energies. Additivity is shown to persist through sixth order for the even terms.