## Abstract The opening reaction of __N__βprotonated polycyclic aromatic hydrocarbon imines has been computed by means of __ab initio__, density functional, and semiempirical methods of calculation. Imines are predicted to be more stable than the corresponding Oβprotonated derivatives, epoxides and
Theoretical study on the reactivity of sulfate species with hydrocarbons
β Scribed by Qisheng Ma; Geoffrey S. Ellis; Alon Amrani; Tongwei Zhang; Yongchun Tang
- Book ID
- 116503643
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 601 KB
- Volume
- 72
- Category
- Article
- ISSN
- 0016-7037
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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/6β31+G(d,p) level of theory. The MESP, being