The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers

Journal of Hazardous Materials

Volumn 161, Issue 2-3, 2009, Pages 1338-1346

  Librando, Vito ^a   Alparone, Andrea ^a  

^a Monitoring and Minimization Methods of Environmental Risk   (Italy)

Author keywords

Density Functional Theory; Dinitrobenzo a pyrenes; Dipole moment; Mutagenicity; Nitropolycyclic aromatic hydrocarbons

Indexed keywords

AROMATIC COMPOUNDS; AROMATIC HYDROCARBONS; BINDING SITES; DENSITY FUNCTIONAL THEORY; ELECTRIC DIPOLE MOMENTS; ELECTRONIC PROPERTIES; HYDROCARBONS; INFRARED SPECTROSCOPY; INTERNET PROTOCOLS; IONIZATION POTENTIAL; METHOD OF MOMENTS; MOLECULAR ORIENTATION; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; PYRENE;

A PYRENES; AROMATIC MOIETIES; DFT LEVELS; DINITROBENZO[A]PYRENES; ELECTRONIC AFFINITIES; ELECTRONIC CHARGE DISTRIBUTIONS; ELECTRONIC DIPOLES; EQUILIBRIUM GEOMETRIES; FIRST IONIZATION POTENTIALS; INFRARED SPECTRUMS; MOLECULAR SIZES; MUTAGENIC ACTIVITIES; MUTAGENICITY; MUTUAL ORIENTATIONS; NITRO GROUPS; NITROPOLYCYCLIC AROMATIC HYDROCARBONS; NITROREDUCTION; ORDERS OF MAGNITUDES; OXIDATION REACTIONS; SEMIEMPIRICAL; VIBRATIONAL PROPERTIES;

ISOMERS;

1,6 DINITROBENZO[A]PYRENE; 3,6 DINITROBENZO[A]PYRENE; PYRENE DERIVATIVE; UNCLASSIFIED DRUG;

ENZYME ACTIVITY; MUTATION; OXIDATION; POLARIZATION; PYRENE; REDUCTION; VIBRATION;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRICITY; GEOMETRY; INFRARED SPECTROMETRY; ISOMERIZATION; MATHEMATICAL ANALYSIS; MUTAGENIC ACTIVITY; OXIDATION; POLLUTION; REDUCTION; X RAY PHOTOELECTRON SPECTROSCOPY;

BENZO(A)PYRENE; BIODEGRADATION, ENVIRONMENTAL; CATALYTIC DOMAIN; ELECTRONICS; ELECTRONS; IONS; ISOMERISM; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; MUTAGENESIS; MUTAGENS; PYRENES; SOFTWARE;

EID: 56349088287     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2008.04.095     Document Type: Article

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