A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes

Onchoke, Kefa Karimu

doi:10.1016/j.comptc.2014.04.027

Cited by 7 publications

(6 citation statements)

References 38 publications

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“…Figure 2shows GC elution profiles of standards, namely, FLT, PY, and BA with retention times (tr) 19.4, 19.7, and 22.6 minutes, respectively. The elution profile is in agreement with known or calculated dipole moments (BaA = 0.00D, FLT= 0.35 Debye, BA = 3.85 D, CHR = 0.00 D, PY = 0.00D, TP = 0.000 D[30,37,38]). Because of similar polarities, dipole moments[37,38], molecular weights, size, and ring structure, BaA, CHR, and TP eluted from ZB-5 column with close retention times 22.2, 22.3, and 22.3 minutes (Figure 2), respectively.…”

supporting

confidence: 84%

“…The choice of the six PAHs was based on their reported abundancies (FL and PY), their ring structures (4 rings) and their mutagenic potencies to animals. While BaA is a carcinogen [24], it is the nitrated, hydroxyl, and other metabolites of BA, BaA, CHR, FLT, PY, TP that are known carcinogens or mutagenic substances [25][26][27][28][29][30][31][32][33][34]. Thus, the monitoring of PAHs in the environment is essential for the planning of sound environmental actions, evaluating potential health risks posed to humans and organisms.…”

Section: Introductionmentioning

confidence: 99%

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Polycyclic Aromatic Hydrocarbons in Soil Samples from Diboll, East Texas (USA)

Onchoke

Ojeda

Janusa

2018

Preprint

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Concentrations of six polycyclic aromatic hydrocarbons (benzanthrone, benz[a]anthracene, chrysene, fluoranthene, pyrene, and triphenylene) of soil samples from Diboll, an East Texas city (USA), were analyzed with gas chromatography-mass spectrometry (GC-MS). Samples were collected from five sites; Old Orchard Park, two heavy traffic intersections (Judd Street and Lumberjack Drive), an industrial site (West Borden Drive), and a truck stop. Acetone and dichloromethane extracts in all samples showed the presence of fluoranthene and pyrene. The sum of fluoranthene and pyrene concentrations in sites followed the order West Borden Drive > Judd Street > Lumberjack Drive > Old Orchard Park > truck stop. Concentrations of fluoranthene and pyrene were in the range 12.3 – 396.5 μg kg-1 (ppb) and 13.6 – 209.8 μg kg-1 (in dry soil), respectively. Benzanthrone, benz[a]anthracene, chrysene, and triphenylene concentrations were < 2 ppb levels. The higher concentrations in soils were associated with sites close to heavy traffic and vehicular emissions.

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supporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

Polycyclic Aromatic Hydrocarbons in Soil Samples from Diboll, East Texas (USA)

Onchoke

Ojeda

Janusa

2018

Preprint

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“…The order of stability obtained at the B3LYP/6-311+G(2df,p) level of theory (Table I) is: 8-NF (0.00 kcal mol -1 ) > 2-NF (0.88 kcal mol -1 ) > 3-NF (3.45 kcal mol -1 ) > 7-NF (4.23 kcal mol -1 ) > 1-NF (4.49 kcal mol -1 ). This is the same as the order of stability of NFs presented in the study by Onchoke 12 where relative energies where calculated at the B3LYP/6-311+G(d,p) level of theory. The MP2 relative energies differ from the B3LYP relative energies showing the impact of electron correlation and higher level of calculations on energy comparisons.…”

Section: Resultsmentioning

confidence: 85%

“…10 Onchoke also obtained good agreement between simulated and observed UV/Vis spectra of NFs. 12 However, only slight correlations were observed between mutagenicity and the investigated properties, and polarizability was not taken into consideration.…”

Section: Introductionmentioning

confidence: 99%

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The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations

Ostojić

Đorđević

2019

JSCS

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The molecular properties of the environmental mutagens nitrofluoranthenes (NFs; 1-, 2-, 3-, 7-and 8-NF), such as (hyper)polarizability, dipole moment, molecular electrostatic potential (MEP), spectroscopic characteristics, magnetic index (NICS) and others, obtained by means of ab initio (MP2) and density functional theory (DFT) approaches have been correlated with the observed mutagenic activities. A very good linear correlation (R av = 0.99) between average polarizability (<α>) and experimental mutagenic activities of NFs in different Salmonella typhimurium strains from two independent experimental studies (Vance and Levin, Environ. Mutagen. 6 (1984) 797 and Zielinska et al., Mutation Res. 206 (1988) 131) was established. Higher values of polarizability derivatives with respect to the ν sNO+CN vibrational coordinate for 8-NF and 3-NF compared to 1-NF and 7-NF and, consequently, higher Raman activities in the spectra that are in correlation with mutagenic activities, implicate significant intermolecular interactions along this vibrational coordinate. The results indicate that the binding of NFs to enzymes is the main step in mutagenic pathway of these nitro derivatives.

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Facile synthesis of poly(BODIPY)s via solid state polymerization and application in temperature sensor

Zhang

et al. 2022

Polymer

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A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes

Cited by 7 publications

References 38 publications

Polycyclic Aromatic Hydrocarbons in Soil Samples from Diboll, East Texas (USA)

Polycyclic Aromatic Hydrocarbons in Soil Samples from Diboll, East Texas (USA)

The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations

Facile synthesis of poly(BODIPY)s via solid state polymerization and application in temperature sensor

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