2008
DOI: 10.1016/j.cplett.2008.02.007
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Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene

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… Show more

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Cited by 13 publications
(15 citation statements)
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“…Experimentally, the most stable structures of clusters of large PAH were often reported to present stack patterns, sometime suggesting parallel displaced features, the presence of a molecule on a stack side [21,[37][38][39]. This is in line with theoretical calculations which investigated dimers at the ab inito level [30,[39][40][41][42][43][44][45][46][47][48] and larger clusters using force field or coarse grained models [9,19,30,[47][48][49][50][51] often combined with global exploration schemes. In order to characterize the stability of PAH clusters, their evolution after absorption of UV photons, collision with a low or high energetic particles or within a high pressure environment [52][53][54][55][56][57][58][59][60], were studied.…”
Section: Introductionsupporting
confidence: 56%
“…Experimentally, the most stable structures of clusters of large PAH were often reported to present stack patterns, sometime suggesting parallel displaced features, the presence of a molecule on a stack side [21,[37][38][39]. This is in line with theoretical calculations which investigated dimers at the ab inito level [30,[39][40][41][42][43][44][45][46][47][48] and larger clusters using force field or coarse grained models [9,19,30,[47][48][49][50][51] often combined with global exploration schemes. In order to characterize the stability of PAH clusters, their evolution after absorption of UV photons, collision with a low or high energetic particles or within a high pressure environment [52][53][54][55][56][57][58][59][60], were studied.…”
Section: Introductionsupporting
confidence: 56%
“…Spectroscopic studies of BaP monomer, dimer, and trimer had been done by Fioressi et al 36 BaP forms aggregates in aqueous media and is monodispersed in organic solvents. In a cell, as BaP prefers to partition into lipid droplets and the membrane portion, it is in a monomeric form.…”
Section: Resultsmentioning
confidence: 99%
“…From the experimental side, many studies focused on the investigation of structural properties of these clusters at the most stable geometrical configurations [5,7,[16][17][18][19]. Their energetic properties such as ionisation potentials have been recorded [20] as well as their spectral properties [21][22][23][24]. The stability of PAH clusters has also been investigated from experiments following the evaporation of these clusters after absorption of a photon or a collision process [25][26][27][28][29][30][31].…”
Section: Introductionmentioning
confidence: 99%
“…From the theoretical side, the size of the systems limits the use of ab initio wave function methods to the investigation of properties of the smallest clusters, namely dimers [18,[37][38][39], whereas larger clusters can be addressed either at the DFT level or with more semiempirical schemes [2,5,18,23,38,[40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57]. Many of these studies, focused on structural properties, evidence a stacking growth process in agreement with experimental results.…”
Section: Introductionmentioning
confidence: 99%