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Optical spectroscopic studies of mononitrated benzo[a]pyrenes.

Authors
Vyas-S; Onchoke-KK; Rajesh-CS; Hadad-CM; Dutta-PK
Source
J Phys Chem A 2009 Nov; 113(45):12558-12565
NIOSHTIC No.
20036069
Abstract
Spectroscopic properties, including absorption, emission spectra, and excited-state lifetimes of the mononitrated benzo[a]pyrenes (NBaPs), specifically 1-, 3-, and 6-nitrobenzo[a]pyrenes (1-, 3-, and 6-NBaP), are reported, and correlations with structure are developed. With 1- and 3-NBaP, bathochromic shifts are observed in the absorption spectra. The quantum yields of emission display the following trend: BaP >> 6-NBaP > 1-NBaP approximately 3-NBaP. Fluorescence lifetimes for nitrated BaPs were approximately 6 to 7 times shorter than that of BaP. With the help of time-dependent density functional theory (TD-DFT), assignments of the electronic transitions are proposed and are in good agreement with the electronic spectra for the NBaPs in methanol. On the basis of optimization of the triplet states, different photochemical consequences are discussed, and the observed fluorescence quenching is explained. Changes in the electron density distributions in the ground and excited states calculated at the second-order coupled-cluster level using the resolution-of-the-identity approximation (RI-CC2) provide information about the possible mechanism of photochemical reactions of NBaPs. Correlations between the orientation of the nitro group relative to the aromatic plane and the observed properties of the NBaP are discussed.
Keywords
Aerosol-particles; Chemical-properties; Chemical-structure; Chemical-synthesis; Fluorescence-spectrometry; Particulates; Photochemical-reactions
Contact
Christopher M. Hadad and Prabir K. Dutta, Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH 43210
CODEN
JPCAFH
Publication Date
20091112
Document Type
Journal Article
Email Address
hadad.1@osu.edu; dutta.1@osu.edu
Funding Type
Grant
Fiscal Year
2010
NTIS Accession No.
NTIS Price
Identifying No.
Grant-Number-R01-OH-009141
Issue of Publication
45
ISSN
1089-5639
Source Name
Journal of Physical Chemistry A
State
OH; TX
Performing Organization
The Ohio State University
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