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
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.