Prediction of mutagenic activity of nitronaphthalene isomers by infrared and Raman spectroscopy

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

“…B3LYP functional have been previously employed with success in determination of vibrational spectra of nitroaromatic molecules [24,42,43]. Wavenumbers were corrected by 0.9594 scaling factor taken from Ref.…”

“…Previous studies have demonstrated that permanent and induced electric properties such as dipole moment, quadrupole moment and electronic (hyper) polarizabilities may play an important role in intermolecular interactions, determining binding affinity in enzyme-substrate complexes, through electrostatic, inductive and dispersive contributions [25,43,47,54,[61][62][63][64][65][66][67]. In particular, electric properties of homologue series of polychlorinated dibenzop-dioxins and polychlorinated dibenzofurans were previously employed to elucidate the congener specific toxicities, which are supposed to be dependent on ligand-receptor binding capabilities [61][62][63][64][65][66][67].…”

“…Additionally, there are some indications showing that electronic polarizability might be related to hydrophobicity [68], which was found to be crucial for the description of the mutagenic activity of a large series of NPAH compounds [11,51]. Recently, the different mutagenic behaviour of NN and NBaP isomers has been also elucidated on the basis of their permanent and induced electronic charge distributions [43,54]. [70], obtained at B3LYP/aug-cc-pVTZ level.…”

An unusual way to synthesize 1-nitronaphthalene from 1-amino-5-nitronaphthalene

“…On the other hand, aromatic nitro compounds are particularly versatile chemical feedstock for a wide range of industrial products, such as pharmaceuticals, agrochemicals, dyestuffs, and explosives. 1-Nitronaphthalene (1NN) can be considered one of the smallest NPAH compounds for which experimental structural information is lacking, while theoretical density functional theory (DFT) predictions have recently been reported (Librando and Alparone, 2008).…”

Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes

“…Librando and Alparone employed the characteristic features of the IR and Raman spectra to elucidate intermolecular interaction dynamics of the enzyme-substrate complexes of environmental pollutants (Alparone et al, 2003;Librando and Alparone, 2008;Librando, 2012a,b, 2013). We present here the results of calculation of summations of IR intensities ( P I IR ) and Raman activities ( P A Raman ) over all 69 vibrational modes for the 4-N-9-Aph, 5-N-9-Aph, 6-N-4-Aph, 8-N-1-Aph, and 8-N-4-Aph isomers ( Table 2 and Fig.…”