Absorption and emission spectroscopy of perylene (C20H12) isolated in Ne, Ar, and N2 matrices

Joblin, C.; Salama, Farid; Allamandola, Louis J.

doi:10.1063/1.478631

Cited by 56 publications

(62 citation statements)

References 37 publications

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“…The calculated vertical excitation energy from the S 0 (1A g ) to S 1 (1B u ) is 2.90 eV, which is close to the previously calculated results by using TDDFT, and smaller than the previously calculated ones, 3.337 (Ref. 6) or 3.018 eV and the adiabatic excited energy (2.70 eV) is in good agreement with the experimental result 2.86 eV, 57 somewhat lower than the previous theoretical values, 2.98 Ref. 58 and 3.146 eV.…”

Section: Absorption and Emission Spectrasupporting

confidence: 80%

Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes

Peng

Niu

Wang

et al. 2011

The Journal of Chemical Physics

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The optical properties of rylenes are extremely interesting because their emission colors can be tuned from blue to near-infrared by simply elongating the chain length. However, for conjugated chains, the dipole-allowed odd-parity 1B u excited state often lies above the dipole-forbidden evenparity 2A g state as the chain length increases, thus preventing any significant luminescence according to Kasha's rule. We systemically investigated the 1B u /2A g crossover behaviors with respect to the elongating rylene chain length with various quantum chemistry approaches, such as timedepended density functional theory (TDDFT), complete active space self-consistent field theory (CASSCF/CASPT2), multireference configuration interaction (MRCI)/Zerner's intermediate neglect of diatomic overlap (ZINDO), and MRCI/modified neglect of differential overlap. The calculated results by CASSCF/CASPT2 and MRCI/ZINDO are completely coherent: the optical active 1B u state lies below the dark B 3g or 2A g state for perylene and terrylene, which results in strong fluorescence; while a crossover to S 1 = 2A g occurs and leads to much weaker fluorescence for quaterrylene. Then we put forward a molecular design rule on how to recover fluorescence for the longer rylenes by introducing heteroatom bridges. Several heteroatom-annulated rylenes are designed theoretically, which are predicted to be strongly emissive in the red and near-infrared ranges. These are further confirmed by theoretical emission spectra as well as radiative and nonradiative decay rate calculations by using the vibration correlation function formalisms we developed earlier coupled with TDDFT.

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Section: Absorption and Emission Spectrasupporting

confidence: 80%

Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes

Peng

Niu

Wang

et al. 2011

The Journal of Chemical Physics

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“…1 B and C. The fundamental (lowest energy) singlet transition is observed at 2.98 eV in the gas phase (Fig. 1D), with pronounced excited-state vibronic replica found for hυ 1 = 42 meV, hυ 2 = 164 meV, and their linear combinations, respectively (46)(47)(48). The transition dipole moment (TDM) of this lowest singlet excitation [S 1 , highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) transition (49)] is oriented along the long molecular axis (50), as shown in the Inset of Fig.…”

Section: Resultsmentioning

confidence: 90%

Low-lying excited states in crystalline perylene

Rangel

Rinn

Sharifzadeh

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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Organic materials are promising candidates for advanced optoelectronics and are used in light-emitting diodes and photovoltaics. However, the underlying mechanisms allowing the formation of excited states responsible for device functionality, such as exciton generation and charge separation, are insufficiently understood. This is partly due to the wide range of existing crystalline polymorphs depending on sample preparation conditions. Here, we determine the linear optical response of thin-film single-crystal perylene samples of distinct polymorphs in transmission and reflection geometries. The sample quality allows for unprecedented high-resolution spectroscopy, which offers an ideal opportunity for judicious comparison between theory and experiment. Excellent agreement with firstprinciples calculations for the absorption based on the GW plus Bethe-Salpeter equation (GW-BSE) approach of many-body perturbation theory (MBPT) is obtained, from which a clear picture of the low-lying excitations in perylene emerges, including evidence of an exciton-polariton stopband, as well as an assessment of the commonly used Tamm-Dancoff approximation to the GW-BSE approach. Our findings on this well-controlled system can guide understanding and development of advanced molecular solids and functionalization for applications. molecular crystals | many-body perturbation theory | excited states | spectroscopy

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“…The PTCDA molecule apparently can bind to a well defined number of different sites in the neon host resulting in different shifts. 11 Unlike small embedded atoms or molecules, a large molecule substitutes a considerable number of host atoms leading to a significant number of host guest combinations. Such site isomers are characterized by different interaction strength with the matrix, resulting in a splitting of the spectral response into multiple components having different relative intensities depending on their relative abundance.…”

Section: Neon Matrixmentioning

confidence: 99%

“…Some larger polycyclic aromatic hydrocarbon (PAH) molecules and their ions, embedded in argon or in neon matrices have already been studied: C 60 , 4 naphthalene, 5 phenanthrene, 6 pentacene, 7 9,10-dichloroanthracene, 8 benzo[g,h,i]perylene, 9 and perylene. 10,11 However, in spite of the improvements resulting from the use of rare gas matrices, the effect of the matrix environment which stabilizes the guest molecule is still prominent when compared to gas phase studies. This affects mostly the electronic but also the vibrational spectra.…”

Section: Introductionmentioning

confidence: 99%

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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Absorption and emission spectroscopy of perylene (C20H12) isolated in Ne, Ar, and N2 matrices

Abstract: Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications Laser-induced emission spectroscopy of matrix-isolated carbon molecules: Experimental setup and new results on C 3

Cited by 56 publications

References 37 publications

Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes

Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes

Low-lying excited states in crystalline perylene

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

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