Spectroscopy of benzene complexes with perylene and other aromatic species

Structural Characterization of Aromatic−Aromatic Complexes by Rotational Coherence Spectroscopy

“…First, its red shift from the bare perylene 0 0 0 band is comparable to that for perylene-benzene. 15 Second, there are no observable toluene-dependent resonances further red-shifted from this peak. Third, a toluene-dependent resonance at 353 cm -1 to the blue of our assigned 0 0 0 was also observed.…”

“…The 353 cm -1 interval is known to correspond to an S 1 vibrational mode of perylene that has substantial activity in the S 1 r S 0 vibronic spectrum. 15,27 B. RCS of Perylene Complexes. The transition dipole of the perylene S 1 r S 0 0 0 0 band lies along the long axis of the molecule, or the x-axis as defined in Figure 2a.…”

“…Work by others (for example, see refs [14][15][16][17][18] has indicated that three kinds of forces are most important in deciding the minimum-energy geometry of an aromatic-aromatic dimer composed of nonpolar moieties. Exchange-repulsion forces determine the closest nonbonded atom-atom contacts that can occur.…”

Aromatic interactions

“…A coarse study of hexa-fluorobenzeneؒbenzene identified a stacked arrangement. 17 The fluorescence excitation spectra of benzene with perylene and other aromatic species such as anthracene were recorded by Doxtader et al 21 Correlations between potential energy calculations and experimental results suggested that anthraceneؒ benzene adopted an offset stacked arrangement, but benzene was postulated to sit over the centre of mass of perylene. Levy et al also studied the s-tetrazine dimer and concluded the rings were in a perpendicular arrangement, but the precise structure was not determined.…”

Prediction of octanol-air partition coefficients for PCBs at different ambient temperatures based on the solvation free energy and the dimer ratio

“…Among dimers and various polymers, hydrophobic organic pollutants are likely to exist mainly in the form of dimers because of their very low concentrations in the environment (Wild et al, 2008). Nowadays, there are a number of experimental and theoretical evidences for the formation of dimers of benzene and PAHs (Arunan and Gutowsky, 1993;Chakraborty and Lim, 1993;Doxtader et al, 1986;Gonzalez and Lim, 2000;Janda et al, 1975;Lee et al, 2019;Miliordos et al, 2014;Piacenza and Grimme, 2005;White et al, 1998). It has been shown that the driving force for the formation of dimers of benzene and PAHs, comes from the p-p interaction (Hunter and Sanders, 1990;Hwang et al, 2015;Miliordos et al, 2014;Sherrill, 2013).…”