Perylene and terrylene in rare gas matrixes: spectroscopic and computational studies of inclusion sites

Biktchantaev, Iskander; Самарцев, В. В.; Sepioł, Jerzy

doi:10.1016/s0022-2313(02)00279-x

Cited by 14 publications

(14 citation statements)

References 17 publications

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“…As the dispersion effect depends on the polarizability of the matrix material, a given transition shows different energy shifts in different matrices, and an extrapolation to a matrix with zero polarizability allows one to estimate the band position in the gas phase. The models of Longuet-Higgins & Pople (1957) and Shalev et al (1991aShalev et al ( ,b, 1992 have been applied to evaluate the transition energy shifts for PAH molecules surrounded by rare gas atoms (Biktchantaev et al 2002;Shalev et al 1991aShalev et al ,b, 1992. These models take into account the arrangement of the rare gas atoms around the molecules.…”

Section: Determination Of Gas Phase Absorption Wavelengths From Mis Smentioning

confidence: 99%

Abundances of PAHs in the ISM: confronting observations with experimental results

Gredel

Carpentier

Rouillé

et al. 2011

A&A

104

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Context. The identification of the carriers of the diffuse interstellar bands (DIBs) is the longest standing problem in the study of the interstellar medium. Here we present recent UV laboratory spectra of various polycyclic aromatic hydrocarbons (PAHs) and explore the potential of these molecules as carriers of the DIBs. Whereas, in the near IR range, the PAHs exhibit vibrational bands that are not molecule-specific, their electronic transitions occurring in the UV/vis provide characteristic fingerprints. The comparison of laboratory spectra calibrated in intensity with high signal-to-noise observational data in the UV enables us to establish new constraints on PAH abundances. Aims. From a detailed comparison of the gas-phase and Ne-matrix absorption spectra of anthracene, phenanthrene, pyrene, 2,3-benzofluorene, benzo[ghi]perylene, and hexabenzocoronene with new interstellar spectra, we aim to infer the abundance of these PAHs in the interstellar medium. Methods. We present spectra of PAHs measured at low temperature in the gas phase and in an Ne matrix, and present methods to derive absolute absorption cross sections for the matrix and gas phase spectra. We have obtained high signal to noise (S/N > 100) absorption spectra toward five lines of sight with reddenings of E B−V = 1−1.6 mag. The spectra cover the 3050−3850 Å wavelength region where the PAHs studied here show prominent absorption features. Results. From the observations, we infer upper limits in the fractional abundances of the PAHs studied here. Upper limits in the column densities of anthracene of 0.8−2.8 × 10 12 cm −2 and of pyrene and 2,3-benzofluorene ranging from 2−8 × 10 12 cm −2 are inferred. Upper limits in the column densities of benzo [ghi]perylene are 0.9−2.4 × 10 13 and 10 14 cm −2 for phenanthrene. The measurements indicate fractional abundances of anthracene, pyrene, and 2,3-benzofluorene of a few times 10 −10 . Upper limits in the fractional abundance of benzo [ghi]perylene of a few times 10 −9 and of phenanthrene of few times 10 −8 are inferred. Toward CPD −32 • 1734, we found near 3584 Å an absorption line of OH + , which was discovered in the interstellar medium only very recently. Conclusions. The fractional abundances of PAHs inferred here are up to two orders of magnitude lower than estimated total PAH abundances in the interstellar medium. This indicates that either neutral PAHs are not abundant in translucent molecular clouds or that a PAH population with a wide variety of molecules is present.

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Section: Determination Of Gas Phase Absorption Wavelengths From Mis Smentioning

confidence: 99%

Abundances of PAHs in the ISM: confronting observations with experimental results

Gredel

Carpentier

Rouillé

et al. 2011

A&A

104

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“…Each main transition was split into two components in a neon matrix, into five in an argon matrix, and six into a krypton matrix. 11,32 It is interesting to note that such well separated spectra of selected site isomers are not present when using rare gas clusters. Due to the surface localization of the chromophores the overall interaction is much weaker and no surrounding "cage" is present.…”

Section: Neon Matrixmentioning

confidence: 99%

“…Each main transition was split in two components in a neon matrix, in five in an argon matrix and six in a krypton matrix, respectively. [9,29].…”

Section: Neon Matrixmentioning

confidence: 99%

“…The larger perturbation of the spectra can be related to a stronger interaction between the chromophore and the matrix, mainly caused by a larger polarizability. [1,29] Beside the interaction strength, the matrix temperature is known to play an important role on line widths. Crépin et al showed for 9,10-dichloroanthracene in argon matrices that the typical line width varies between 12 cm −1 at 12 K and up to 30-40 cm −1 at 25 K. [6] Due to the widths of the different peaks and their proximity to each other it is not possible to evaluate the line shapes and their possible asymmetry.…”

Section: Argon Matrixmentioning

confidence: 99%

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Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. II. Fluorescence emission spectroscopy

Dvořák

Müller

Knoblauch

et al. 2012

The Journal of Chemical Physics

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The interaction between 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) molecules and solid rare gas samples is studied by means of fluorescence emission spectroscopy. Laser-excited PTCDA-doped large argon, neon, and para-hydrogen clusters along with PTCDA embedded in helium nanodroplets are spectroscopically characterized with respect to line broadening and shifting. A fast non-radiative relaxation is observed before a radiative decay in the electronic ground state takes place. In comparison, fluorescence emission studies of PTCDA embedded in bulk neon and argon matrices result in much more complex spectral signatures characterized by a splitting of the different emission lines. These can be assigned to the appearance of site isomers of the surrounding matrix lattice structure.

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“…(Peak)Std. (Peak)282.00 ( I y ) ( 1 B 2 u )2.21 ( Iy ) ( 1 B 2 u )1.80 34 , 1.98 34 , 2.02 32 , 2.15 33 , 2.43 33 ,1.47 50 1.78 a 51 , 1.98 b 51 4.19 ( III x ) ( 1 B 3 u )4.14 ( IIx & y ) ( 1 B 2 u / 1 B 3 u )4.05 34 —302.11 ( I y ) ( 1 B 2 u )2.43 ( I y ) ( 1 B 2 u )2.14 39 , 2.21 40,41 , 2.22 35 , 2.35 36 , 2.36 37,38 , 2.39 35 , 2.57 35 , 2.76 35 ,2.02 37 , 2.03 47 , 2.21 a /2.22 c 43 , 2.29 48 , 2.52 49 , 2.98 37 , 3.31 37 , 3.40 37 , 3.84 37 ,5.35 ( V x ) ( 1 B 3 u )5.53 ( IVx & y ) ( 1 B 2 u / 1 B 3 u )5.20 37 , 5.27 36 , 5.41 37 , 5.48 35 —362.11 ( I y ) ( 1 B 2 u )2.30 ( Iy ) ( 1 B 2 u )——3.63 ( II x ) ( 1 B 3 u )3.87 ( IIy ) ( 1 B 2 u )—3.64 42 402.02 ( I y ) ( 1 B 2 u )2.30 ( I y ) ( 1 B 2 u )1.84 44 , 1.87 35,41 , 1.91 45 , 1.99 44 , 2.03 38 , 2.04 36,37 1.65 47 , 1.67 37 , 1.79 c /1.83 a 43 , 1.87 45 , 1.88 48 , 2.18 49 , 2.97 37 ,5.16 ( IV x & y ) ( 1 B 2 u / 1 B 3 u )5.48 ( IVx & y ) ( 1 B 2 u / 1 B 3 u )5.27 35 , 5.39 37 5.30 43 421.86 ( I y ) ( 1 B 2 u )2.04 ( Iy ) ( 1 B 2 u )1.41 …”

Section: Resultsunclassified

Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study

Kumar

Shukla

2019

Sci Rep

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In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon Pariser-Parr-Pople (PPP) π -electron model Hamiltonian, which includes long-range electron-electron interactions. Electron-correlation effects were incorporated using multi-reference singles-doubles configurationinteraction (MRSDCI) method, and the ground and excited state wave functions thus obtained were employed to calculate the linear optical absorption spectra of these molecules, within the electric-dipole approximation. As far as the ground state wave functions of these molecules are concerned, we find that with the increasing size, they develop a strong diradical open-shell character. Our results on optical absorption spectra are in very good agreement with the available experimental results, outlining the importance of electron-correlation effects in accurate description of the excited states. In addition to the optical gap, spin gap of each molecule was also computed using the same methodology. Calculated spin gaps exhibit a decreasing trend with the increasing sizes of the molecules, suggesting that the infinite graphene has a vanishing spin gap.

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Perylene and terrylene in rare gas matrixes: spectroscopic and computational studies of inclusion sites

Cited by 14 publications

References 17 publications

Abundances of PAHs in the ISM: confronting observations with experimental results

Abundances of PAHs in the ISM: confronting observations with experimental results

Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. II. Fluorescence emission spectroscopy

Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study

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