Croatica Chemica Acta, Vol. 48 No. 2, 1976.
Original scientific paper
A Graph-Theoretical Study of Conjugated Systems Containing a Linear Polyene Fragment
Ivan Gutman
; Institute »Ruder Boskovic«, P. 0. B . 1016, 41001 Zagreb, Croatia, Yugoslavia
Abstract
Conjugated molecules containing a linear polyene fragment
are studied using graph theory. It is shown that the characteristic
polynomials of the molecular graphs of .these sy&tems fulfill a common
recurrence relation and have, therefore, a common general
form. The spectra of 10 classes of isuch graphs are obtained in
analytical form. These spectra are mutually related and are also
related to the spectrum of cycles (which are molecular graphs of
annulenes). From the spectra obtaililed analytical expressions for
total n:-electron energy, HOMO-LUMO separation, etc. are deduced.
Keywords
Hrčak ID:
196472
URI
Publication date:
30.4.1976.
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