Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons

Polycyclic Aromatic Compounds

Volumn 24, Issue 1, 2004, Pages 37-64

  Onchoke, Kefa K ^a   Hadad, Christopher M ^a   Dutta, Prabir K ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

Biological activity; Density functional theory; Mutagenicity; Nitrated polycyclic aromatic hydrocarbons; Nitro group orientation

Indexed keywords

1 NITROANTHRACENE; 1 NITRONAPHTHALENE; 1 NITROPHENANTHRENE; 1 NITROPYRENE; 2 NITROANTHRACENE; 2 NITRONAPHTHALENE; 2 NITROPHENANTHRENE; 2 NITROPYRENE; 3 NITROPHENANTHRENE; 4 NITROPHENANTHRENE; 4 NITROPYRENE; 6 NITROCHRYSENE; 9 NITROANTHRACENE; 9 NITROPHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBON; UNCLASSIFIED DRUG;

ARTICLE; CONTROLLED STUDY; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; MUTAGENICITY; NITRATION; NONHUMAN; PREDICTION; STRUCTURE ACTIVITY RELATION;

EID: 1842839710     PISSN: 10406638     EISSN: None     Source Type: Journal    
DOI: 10.1080/10406630490277443     Document Type: Article

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