Franck–Condon simulation for unraveling vibronic origin in solvent enhanced absorption and fluorescence spectra of rubrene

Hu, Ying; Wang, Chen Wen; Zhu, Chaoyuan; Lin, Sheng Hsien

doi:10.1039/c7ra00417f

Cited by 12 publications

(7 citation statements)

References 46 publications

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“…This begins from the choice of the electronic structure calculation method, but also includes the representation of the potential energy surfaces and their vibrational structures. The latter is often disregarded but plays an essential role in determining the shape and intensity of absorption and emission spectra (Le Guennic et al, 2012 ; Pedone et al, 2012 ; Avila Ferrer et al, 2013 ; Barone et al, 2014 ; Hodecker et al, 2016 ; Liu et al, 2016 ; Padula et al, 2016 ; Hu et al, 2017 ; Fortino et al, 2019 ). With these considerations in mind, an extensive study of the methods available to describe excited-states properties of molecular systems of this size can be highly valuable.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye

2020

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Over the last decade, molecules capable of emitting circularly polarized light have attracted growing attention for potential technological and biological applications. The efficiency of such devices depend on multiple parameters, in particular the magnitude and wavelength of the peak of emitted light, and also on the dissymmetry factor for chiral applications. In light of these considerations, molecular systems with tunable optical properties, preferably in the visible spectral region, are particularly appealing. This is the case of boron dipyrromethene (BODIPY) dyes, which exhibit large molecular absorption coefficients, have high fluorescence yields, are very stable, both thermally and photochemically, and can be easily functionalized. The latter property has been extensively exploited in the literature to produce chromophores with a wide range of optical properties. Nevertheless, only a few chiral BODIPYs have been synthetized and investigated so far. Using a recently reported axially chiral BODIPY derivative where an axially chiral BINOL unit has been attached to the chromophore unit, we present a comprehensive computational protocol to predict and interpret the one-photon absorption and emission spectra, together with their chiroptical counterparts. From the physico-chemical properties of this molecule, it will be possible to understand the origin of the circularly polarized luminescence better, thus helping to fine-tune the properties of interest. The sensitivity of such processes require accurate results, which can be achieved through a proper account of the vibrational structure in optical spectra. Methodologies to compute vibrationally-resolved electronic spectra can now be applied on relatively large chromophores, such as BODIPYs, but require more extensive computational protocols. For this reason, particular attention is paid in the description of the different steps of the protocol, and the potential pitfalls. Finally, we show how, by means of appropriate tools and approaches, data from intermediate steps of the simulation of the final spectra can be used to obtain further insights into the properties of the molecular system under investigation and the origin of the visible bands.

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Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye

2020

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“…From the measured normalized-spectra comparison, it was demonstrated that the both phenomena did not affecting the visible color. 21 In order to investigate the solvent effect showing different ECL intensities based on the two-different solvent systems, reduction-oxidation (redox) behaviors were measured by potentiostatic cyclic voltammetry (CV) in the potential range of À2.4 V to +2.4 V with various scan rates of 0.5, 1.0, 2.0, 3.0, 4.0 and 5.0 V s À1 (Fig. 4).…”

Section: Resultsmentioning

confidence: 99%

“…From the measured normalized-spectra comparison, it was demonstrated that the both phenomena did not affecting the visible color. 21 …”

Section: Resultsmentioning

confidence: 99%

Solvent-assisted strongly enhanced light-emitting electrochemiluminescent devices for lighting applications

et al. 2021

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“…From these calculations, we can also determine the transition energy ω e , and the transition dipole moment d m for the maximal emission (in the Tamm-Dancoff approximation [38]). Finally, we compute the vibronic spectrum for onephoton emission using the Franck-Condon approach [39], and extract the displacement matrix K in the Duschinsky transformation [40] Q ν = JQ + K (with J matrix representing the normal mode mixing during the transition). The Huang-Rhys factors can be computed according to the relationship S ν = (4π 2 ω ν c/2h)K 2 ν .…”

Section: Electronic and Vibrational Analysis Of Methylene Blue Moleculementioning

confidence: 99%

Optomechanical Effects in Nanocavity-enhanced Resonant Raman Scattering of a Single Molecule

Xuan-Ming¹,

Zhang²,

Zhang³

et al. 2022

Preprint

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Franck–Condon simulation for unraveling vibronic origin in solvent enhanced absorption and fluorescence spectra of rubrene

Abstract: ) related to ring wagging plus CC stretching and CH bend motions on the backbone are actually interpreted for solvent enhanced absorption (fluorescence) spectra of rubrene in benzene and cyclohexane solutions.

Cited by 12 publications

References 46 publications

Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye

Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye

Solvent-assisted strongly enhanced light-emitting electrochemiluminescent devices for lighting applications

Optomechanical Effects in Nanocavity-enhanced Resonant Raman Scattering of a Single Molecule

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