Electronic properties of some nitrobenzo[a]pyrene isomers: A possible relationship to mutagenic activity

Journal of Molecular Modeling

Volumn 14, Issue 6, 2008, Pages 489-497

  Librando, Vito ^a   Alparone, Andrea ^a   Tomaselli, Gaetano ^a  

^a UNIVERSITY OF CATANIA   (Italy)

Author keywords

Dipole moment; Electron affinity; Electronic dipole polarizability; Mutagenicity; Nitrobenzo a pyrenes

Indexed keywords

1 NITROBENZO[A]PYRENE; 3 NITROBENZO[A]PYRENE; 6 NITROBENZO[A]PYRENE; NITROBENZO[A]PYRENE DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE; PYRENE DERIVATIVE;

ARTICLE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRIC POTENTIAL; ENZYME SUBSTRATE COMPLEX; IONIZATION; ISOMER; MOLECULAR DYNAMICS; MOLECULAR MODEL; MOLECULAR STABILITY; MUTAGENIC ACTIVITY; MUTAGENICITY; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

BENZOPYRENES; ELECTRONS; ISOMERISM; MOLECULAR CONFORMATION; MUTAGENESIS; MUTAGENS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 43849105604     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0297-9     Document Type: Article

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