Correlations between the benzene character of acenes or helicenes and simple molecular descriptors.
Aromatic stabilities of acenes and helicenes, which are responsible for their biological, environmental and cancerous behavior have been modeled using a newly introduced Sadhana (Sd) and A indices. The results are compared with those obtained from PI (Padmakar-Ivan) index. The regression analysis has shown that excellent results are obtained by considering acenes and helicenes as separate classes of isomeric benzenoid hydrocarbons and that A index is better index than both PI and Sd indices.
Khadikar
Padmakar V
PV
Research Division, Laxmi Fumigation and Pest Control (P) Ltd, 3 Khatipura, Indore 452 007, India. pvkhadikar@rediffmail.com
Joshi
Sheela
S
Bajaj
Amrit V
AV
Mandloi
Dheeraj
D
D001554:Benzene / Q000737:chemistry*; D008956:Models, Chemical; D011083:Polycyclic Compounds / Q000737:chemistry*; D011237:Predictive Value of Tests; D012044:Regression Analysis
D011083:Polycyclic Compounds; C031660:helicenes; D001554:Benzene