Abstract：
:This paper expands upon our original work on nitroanthracenes in (Alparone, A., Librando, V., 2012. Spectrochim. Acta A 89, 129-136) on the series of nitrophenanthrene isomers. Geometries, electric properties, IR and Raman spectra of 1-, 2-, 3-, 4- and 9-nitrophenanthrene (1-NP, 2-NP, 3-NP, 4-NP and 9-NP) were obtained and analyzed using Density Functional Theory calculations. The balance between steric and π-conjugative interactions determines the order of stability 4-NP<1-NP~9-NP<2-NP∼3-NP. IR and Raman spectral zones between 1000 and 1600 cm(-1) show intense bands noticeably affected by the position of the substituent, being potentially useful to discriminate and monitor the investigated isomers. Dipole moments, summations of IR intensity (ΣI(IR)) and Raman activity (ΣA(Raman)) over the 3N-6 vibrational modes are sensitive to the structure, increasing steadily from the non-planar to the planar isomers. Good linear relationships between the ΣI(IR) (r=0.90) and ΣA(Raman) (r=0.99) against the Salmonella typhimurium strain TA98 mutagenic activity of nitrophenanthrenes and isomeric nitroanthracenes are found. On the basis of the structural and vibrational properties, 4-NP seems to have not mutagenic activity, while the unknown TA98 mutagenic potency of 1-nitroanthracene is predicted to be between that of 9-NP and 3-NP. Calculated ΣI(IR) and ΣA(Raman) values could be used as molecular descriptors for QSARs applications of series of isomers.
journal_name
Chemospherejournal_title
Chemosphereauthors
Alparone A,Librando Vdoi
10.1016/j.chemosphere.2012.06.020subject
Has Abstractpub_date
2013-01-01 00:00:00pages
158-63issue
2eissn
0045-6535issn
1879-1298pii
S0045-6535(12)00804-1journal_volume
90pub_type
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