Correlation of the Third Excited State of Polycyclic Aromatic Hydrocarbons with the Ionization Potential

Objectives: To analyze the impact of polycyclic aromatic hydrocarbons (PAHs) in ambient air at the time of delivery and five years of age on cognitive development in five year old children. Materials and Methods: Two cohorts of children born in the years 2013 and 2014 from Karvina (Northern Moravia, n = 70) and Ceske Budejovice (Southern Bohemia, n = 99) were studied at the age of five years for their cognitive development related to the exposure to PAHs, determined in the ambient air as the concentration of benzo[a]pyrene (B[a]P) and OH–PAH (hydroxy-PAH) metabolites in urine of the newborns at the time of delivery. As psychological tests, the Bender Visual Motor Gestalt Test (BG test) and the Raven Colored Progressive Matrices (RCPM test) were used. Results: Concentrations of B[a]P in the third trimester of mother’s pregnancies were 6.1 ± 4.53 ng/m3 in Karvina, and 1.19 ± 1.28 ng/m3 (p < 0.001) in Ceske Budejovice. Neither the outcome of the RCPM test nor the BG test differed between children in Karvina vs. Ceske Budejovice, or boys vs. girls. Cognitive development in five year old children was affected by the higher exposure to PM2.5 during the third trimester in girls in Karvina. Conclusions: We did not observe any significant effect of prenatal PAH exposure on psychological cognitive tests in five year old children.

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Investigation of molecular and electronic structure of polycyclic aromatic hydrocarbons of coal tar

Butlerov Communications ◽

10.37952/roi-jbc-01/19-60-12-49 ◽

2019 ◽

Vol 60 (12) ◽

pp. 49-53

Author(s):

Svetlana A. Shutkova ◽

◽

Mikhail Yu. Dolomatov ◽

Мilana M. Dolomatova ◽

Victor P. Zaporin ◽

...

Keyword(s):

Electronic Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Ionization Potential ◽

Absorption Spectra ◽

Aromatic Hydrocarbons ◽

Coal Tar ◽

Vertical Ionization Potential ◽

Effective Electron ◽

Polycyclic Aromatic ◽

Molecular And Electronic Structure

The molecular and electronic structure of coal tar asphaltenes was investigated. The objects of the study are asphalt resins of coking Kuzbass coal. Solution absorption spectra in the range of 310-780 nm were recorded on a СФ-2000 spectrophotometer. In the process of studying the absorption spectra of asphaltenes by optical spectroscopy, it has been found that the asphaltene fraction is a strong donor and electron acceptor. Effective ionization potential (6.64 eV), effective electron affinity (1.20 eV) and band gap width (5.44 eV) have been established. The study of the electronic structure of molecules of polycyclic aromatic hydrocarbons (PAHs), which are nuclei of molecules of asphaltenes of the "continental" type, was carried out by the method of DFT/B3LYP with the basic set 6-31+G*, using the software package GAUSSIAN. Quantum-chemical calculations have shown that the first vertical ionization potential is equal to that the first vertical ionization potential is in the range of 6.41 to 6.71 eV, affinity to the electron – from 0.79 to 1.08 eV, values of the gap zone width – from 5.33 to 5.92 eV. Dipole moments of asphaltenes (0.32 to 0.46 D) were calculated. The calculation data confirm the hypothesis of increased donor-acceptor capacity of asphalt-resin substances.

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Synthesis of Polycyclic Aromatic Hydrocarbons by Phenyl Addition–Dehydrocyclization: The Third Way

Angewandte Chemie International Edition ◽

10.1002/anie.201909876 ◽

2019 ◽

Vol 58 (48) ◽

pp. 17442-17450 ◽

Cited By ~ 5

Author(s):

Long Zhao ◽

Matthew B. Prendergast ◽

Ralf I. Kaiser ◽

Bo Xu ◽

Utuq Ablikim ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Third Way ◽

The Third ◽

Polycyclic Aromatic

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