Dutta, Prabir K.

Martinez, Mireya

Onchoke, Kefa Karimu

Parks, Matthew

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Stephen F. Austin State UniversitySFA ScholarWorksFaculty Publications Chemistry and Biochemistry10-15-2011Vibrational and Electronic Spectra of 9,10-Dihydrobenzo (a) Pyren-7 (8H)-One and 7, 8,9, 10-Tetrahydrobenzo (a) Pyrene: AnExperimental and Computational Study [Abstract]Kefa Karimu OnchokeStephen F Austin State University, onchokekk@sfasu.eduPrabir K. DuttaMatthew ParksStephen F Austin State UniversityMireya MartinezStephen F Austin State UniversityFollow this and additional works at: http://scholarworks.sfasu.edu/chemistry_facultypubsPart of the Chemistry CommonsTell us how this article helped you.This Article is brought to you for free and open access by the Chemistry and Biochemistry at SFA ScholarWorks. It has been accepted for inclusion inFaculty Publications by an authorized administrator of SFA ScholarWorks. For more information, please contact cdsscholarworks@sfasu.edu.Recommended CitationOnchoke, Kefa Karimu; Dutta, Prabir K.; Parks, Matthew; and Martinez, Mireya, "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]" (2011). Faculty Publications. Paper 41.http://scholarworks.sfasu.edu/chemistry_facultypubs/41Vibrational 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-H2BaP) and 7,8,9,10-tetrahydrobenzo(a)pyrene (7,8,9,10-H4BaP) 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.  

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]

http://scholarworks.sfasu.edu/cgi/viewcontent.cgi?article=1040&context=chemistry_facultypubs

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]

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