
dr Abolfazl Shiroudi
Employment
- Adiunkt at Department Of Physical Chemistry
Keywords Help
- aim.
- anthracene
- atmospheric lifetime
- basicity
- chlorotrifluoroethylene, oxidation degradation, reaction mechanisms, rate constants, energy barriers
- ctst
- dft
- global warming potentials
- isopropyl acetate, oxidation, thermochemistry, chemical kinetics
- lifetime, rate coefficient, pocp, secondary pollutants, impact assessment
Social media
Contact
- abolfazl.shiroudi@pg.edu.pl
Adiunkt
- Workplace
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Budynek A Wydz. Chemii
room 207 open in new tab - shiroudi@gmail.com
Publication showcase
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
Density functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
The study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
The M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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