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Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors

✍ Scribed by Karla S. Troche; Scheila F. Braga; Vitor R. Coluci; Douglas S. Galvão

Book ID
118286200
Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
323 KB
Volume
103
Category
Article
ISSN
0020-7608

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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