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Theoretical model of activation of carcinogenic polycyclic benzenoid aromatic hydrocarbons. Possible new classes of carcinogenic aromatic hydrocarbons

✍ Scribed by William C. Herndon; Laszlo V. Szentpaly

Book ID
119116663
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
839 KB
Volume
148
Category
Article
ISSN
0166-1280

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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