Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory

Holtum, Tim; Bloino, Julien; Pappas, Christos S.; Kumar, Vikas; Barone, Vincenzo; Schlücker, Sebastian

doi:10.1002/jrs.6223

Cited by 9 publications

(7 citation statements)

References 48 publications

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“…The experimental spectrum in different solvents recorded using an excitation frequency in the UV region has been recently reported including also a detailed computational analysis. 86 Here, we will compare our gas phase results with those recorded in a nonpolar solvent, cyclohexane. The excitation frequency used in the experiments is nearly resonant with the peak of the brightest transition.…”

Section: Resultsmentioning

confidence: 99%

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation

Cerezo

Santoro

2022

J Comput Chem

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We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations.Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treated at anharmonic level, or with mixed quantum classical approaches. A set of tools to facilitate input preparation and output analysis is also provided. We show the program at work in the simulation of different spectra (one and two-photon absorption, emission and resonance Raman) and internal conversion rate of a typical rigid molecule, anthracene. Then, we focus on absorption and emission spectra of a series of flexible polyphenyl molecules, highlighting the relevance of some of the newly implemented features. The code is freely available at http://www.iccom.cnr.it/en/fcclasses/.

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Section: Resultsmentioning

confidence: 99%

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation

Cerezo

Santoro

2022

J Comput Chem

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“…Both the absorption and PL spectra of the two molecules were bathochromically shifted compared to those of anthracene. 22 Their PL emissions appeared in the blue region with peaks at 432 nm. Both molecules in the solution demonstrated intense blue emissions with absolute PL quantum yields ( Φ PL ) of 72–77% (Table 1).…”

Section: Resultsmentioning

confidence: 99%

Deep-blue high-efficiency triplet–triplet annihilation organic light-emitting diodes using hydroxyl-substituted tetraphenylimidazole-functionalized anthracene fluorescent emitters

Chasing

Nalaoh

et al. 2022

J. Mater. Chem. C

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“…Holtum et al [ 35 ] ( Ultraviolet Resonance Raman spectroscopy of Anthracene: Experiment and Theory , University of Duisburg‐Essen, Germany) report on the use of Ultraviolet resonance Raman (UVRR) scattering to study polyaromatic hydrocarbons (PAHs) associated to biomolecular systems (peptides/proteins and nucleic acids) and catalysts. The interpretation of experimental UVRR spectra is not as straightforward as in purely vibrational Raman scattering (Placzek approximation) due to the involvement of higher‐lying electronic states and vibronic coupling.…”

Section: Dft Modelingmentioning

confidence: 99%

Tribute to Derek Long: An instant snapshot of the development of Raman spectroscopy and its application in the fields of instrumentation and methodology, solid‐state materials, cultural heritage, DFT modeling and applications in biology, microbiology, and medicine

Colomban

Edwards

Kiefer

et al. 2021

J Raman Spectroscopy

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This special issue of the Journal of Raman Spectroscopy dedicated to Professor Derek Long provides a snapshot of the uses and improvements made in the technique, the development of which he was personally deeply involved in both fundamentally, theoretically and in the field of its applications.Data collected by the web of science indicate 75 articles for its activity at the University of Bradford from 1975 to 2008 (for a total of about 200), [1] listed under the qualifying categories: spectroscopy (82%), physical (66%), chemistry (32%), crystallography (21%), biophysics (8%), engineering (8%), cell biology (7%), instrumentation (4%), optics (3%), and polymer science (3%). However, there is no doubt that his main impact on the community of Raman spectroscopists is certainly his two textbooks, the first entitled "Raman Spectroscopy" published in 1977 by McGraw-Hill (270 pp) [2] and the second "The Raman Effect: A Unified Treatment of the Theory of Raman Scattering by Molecules" published in 2002 by John Wiley [3] (584 pp) and also the foundation with H.J. Bernstein (NRCC, Ottawa, Canada

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Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory

Cited by 9 publications

References 48 publications

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation

Deep-blue high-efficiency triplet–triplet annihilation organic light-emitting diodes using hydroxyl-substituted tetraphenylimidazole-functionalized anthracene fluorescent emitters

Tribute to Derek Long: An instant snapshot of the development of Raman spectroscopy and its application in the fields of instrumentation and methodology, solid‐state materials, cultural heritage, DFT modeling and applications in biology, microbiology, and medicine

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