A combined technique for computation of energy-effect of cycles in conjugated molecules
Date
2015
Authors
Fatoorehchi H.
Gutman, Ivan
Abolghasemi H.
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
© 2015, Springer International Publishing Switzerland. A direct method for computation of the energy-effect (ef) of cycles in conjugated molecules is elaborated, based on numerical calculation of the (complex) zeros of certain graph polynomials. Accordingly, the usage of the Coulson integral formula can be avoided, and thus the ef-values can be calculated for arbitrary cycles of arbitrary conjugated systems.