Efficient method for calculating the resonance energy expression of benzenoid hydrocarbons based on the enumeration of conjugated circuits

Authors
Citation
Cd. Lin, Efficient method for calculating the resonance energy expression of benzenoid hydrocarbons based on the enumeration of conjugated circuits, J CHEM INF, 40(3), 2000, pp. 778-783
Citations number
20
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
3
Year of publication
2000
Pages
778 - 783
Database
ISI
SICI code
0095-2338(200005/06)40:3<778:EMFCTR>2.0.ZU;2-A
Abstract
To reduce the calculating time for the summations over linearly independent and minimal conjugated circuits of benzenoid hydrocarbons (BHs), an approx imate method is proposed that counts only the numbers of the first four cla sses of conjugated circuits R-1, R-2, R-3, and R-4, respectively. By repres entation of BHs as custom-made "ring-block chains" and use of the technique s of Database and visual computing, an application software is realized tha t is much faster and more powerful than the old one based on an enumeration technique.