title: Vibrational and electronic spectra of 9,10-dihydrobenzo(a)pyren-7(8H)-one and 7,8,9,10-tetrahydrobenzo(a)pyrene: an experimental and computational study.
abstract: The molecular geometries, vibrational and UV-vis spectra of 9,10-dihydrobenzo(a)pyrene-7(8H)-one (9,10-H(2)BaP) and 7,8,9,10-tetrahydrobenzo(a)pyrene (7,8,9,10-H(4)BaP) were investigated using density functional theory (DFT-B3LYP), with the triple-ζ 6-311+G(d,p) and Dunning's cc-pVTZ basis sets. From the comparison of infrared experimental and calculated infrared, and Raman data comprehensive assignments are made. The calculated infrared frequencies below 1800 cm(-1) are in good agreement with experimental data, with an average deviation of <4 cm(-1). Using the B3LYP/6-311+G(d,p)//TD-B3LYP/6-311G(d,p) level of theory, transition energies, and oscillator strengths of the 30 lowest electronic absorption bands are assigned to π-π* transitions, with good qualitative agreement between experimental and simulated absorption data. In addition, the HOMO-LUMO gaps and their chemical hardness were analyzed.
authors: Department of Chemistry, Stephen F. Austin State University, Box 3006-SFA Station, Nacogdoches, TX 75962-3006, USA. Onchokekk@sfasu.edu
authors: Kefa K
authors: KK
authors: Onchoke
authors: Prabir K
authors: PK
authors: Dutta
authors: Matthew E
authors: ME
authors: Parks
authors: Mireya N
authors: MN
authors: Martinez
mesh_terms: D001580:Benzopyrenes / Q000737:chemistry*; D056246:Chemistry, Analytic; D019295:Computational Biology; D004583:Electrons; D008954:Models, Biological; D008958:Models, Molecular; D008962:Models, Theoretical; D011721:Pyrenes / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013057:Spectrum Analysis / Q000379:methods; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D001580:Benzopyrenes; D011721:Pyrenes; C023389:9,10-dihydrobenzo(a)pyrene; C040059:7,8,9,10-tetrahydrobenzo(a)pyrene