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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


Puni tekst: engleski pdf 7.499 Kb

str. 97-108

preuzimanja: 300

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Sažetak

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.

Ključne riječi

Hrčak ID:

196472

URI

https://hrcak.srce.hr/196472

Datum izdavanja:

30.4.1976.

Posjeta: 746 *