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Spectroscopic characteristics of polycyclic aromatic hydrocarbons on silica

✍ Scribed by V. V. Osipov; V. N. Yankovich; A. A. Chuiko


Publisher
Springer US
Year
1991
Tongue
English
Weight
354 KB
Volume
55
Category
Article
ISSN
0021-9037

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## Abstract The distinct molecular regions of a set of 28 polycyclic aromatic hydrocarbons (PAHs) showing varying degrees of carcinogenic activity (CA) have been analyzed on the basis of their calculated molecular electrostatic potential (MESP) at B3LYP/6‐31+G(d,p) level of theory. The MESP, being