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Literature DB >> 18496588

Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene.

Silvina E Fioressi¹, R C Binning, Daniel E Bacelo.

Abstract

Absorption and fluorescence emission spectra of the polycyclic aromatic hydrocarbons benzo[a]pyrene (BaP) and benzo[e]pyrene (BeP) in solution and adsorbed on silica have been obtained and compared to examine the spectroscopic effects of clustering. Molecular mechanics calculations with the UFF potential were done to optimize monomer, dimer and trimer geometries, and energy differences were determined by MP2/6-31G* calculations. Fluorescence emission spectra of adsorbed BeP and BaP display a red shift that progresses with increased loading, and the two differ in their photodegradation kinetics. The experimental and theoretical results are found to be consistent.

Entities: Chemical Gene

Year: 2008 PMID： 18496588 PMCID： PMC2390778 DOI： 10.1016/j.cplett.2008.02.007

Source DB: PubMed Journal: Chem Phys Lett ISSN： 0009-2614 Impact factor: 2.328

8 in total

1. Molecular Clusters of pi-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies.

Authors: K S Kim; P Tarakeshwar; J Y Lee
Journal: Chem Rev Date: 2000-11-08 Impact factor: 60.622

2. Suppressing aggregation in a large polycyclic aromatic hydrocarbon.

Authors: Daniel Wasserfallen; Marcel Kastler; Wojciech Pisula; Werner A Hofer; Yulia Fogel; Zhaohui Wang; Klaus Müllen
Journal: J Am Chem Soc Date: 2006-02-01 Impact factor: 15.419

Review 3. Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.

Authors: Stefan Grimme; Jens Antony; Tobias Schwabe; Christian Mück-Lichtenfeld
Journal: Org Biomol Chem Date: 2007-01-26 Impact factor: 3.876

4. Effects of ozonation on mutagenic activity of polycyclic aromatic hydrocarbons.

Authors: B Fouillet; P Chambon; R Chambon; M Castegnaro; N Weill
Journal: Bull Environ Contam Toxicol Date: 1991-07 Impact factor: 2.151

5. Stacked clusters of polycyclic aromatic hydrocarbon molecules.

Authors: M Rapacioli; F Calvo; F Spiegelman; C Joblin; D J Wales
Journal: J Phys Chem A Date: 2005-03-24 Impact factor: 2.781

6. Photochemical transformations of benzo[e]pyrene in solution and adsorbed on silica gel and alumina surfaces.

Authors: Silvina Fioressi; Rafael Arce
Journal: Environ Sci Technol Date: 2005-05-15 Impact factor: 9.028

7. On-line and in-situ detection of polycyclic aromatic hydrocarbons (PAH) on aerosols via thermodesorption and laser-induced fluorescence spectroscopy.

Authors: U Panne; A Knöller; R Kotzick; R Niessner
Journal: Fresenius J Anal Chem Date: 2000-02

8. Ab initio-based intermolecular carbon-carbon pair potentials for polycyclic aromatic hydrocarbon clusters.

Authors: Nam Ki Lee; Seong Keun Kim
Journal: J Chem Phys Date: 2005-01-15 Impact factor: 3.488