## 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/6β31+G(d,p) level of theory. The MESP, being
β¦ LIBER β¦
Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices
β Scribed by Sakai, Shogo; Kita, Yuki
- Book ID
- 120524330
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 824 KB
- Volume
- 578
- Category
- Article
- ISSN
- 0009-2614
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