Photophysical and theoretical studies on the solvatochromic effects and dipole moments evaluation of substituted 1-phenyl-3-naphthyl-5- (4-ethyl benzoate)-2-pyrazoline

Sabahi, Amal Al; Busafi, Saleh N. Al; Suliman, Fakhr Eldin O.; Kindy, Salma M. Al

doi:10.1016/j.molliq.2020.112967

Cited by 23 publications

(8 citation statements)

References 58 publications

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“…Over the last decade, solvent dependent photophysical properties for a variety of chemical structures still found interest in literature. [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46] The present work reports the spectral behaviour of a couple of thiophene-based compounds of D-p-A type, with the same structure and different electron donating groups, namely 2-uoro-4-(5-(4-methoxyphenyl)thiophen-2-yl)benzonitrile (MOT) and 4-(5-(4-(dimethylamino)phenyl)thiophen-2-yl)-2-uorobenzonitrile (DMAT). Solvent effect on their photophysical properties are to be studied and accordingly the dipole moment difference between the ground and excited states (Dm) can be evaluated.…”

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confidence: 99%

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

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confidence: 99%

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

et al. 2020

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“…A good agreement was observed for μ g and μ e values estimated by the used methods. The difference between the values obtained from the spectral method and the theoretical calculation indicated that the occurrence of the TICT induced by the solvent effect is critical and the presence of some important factors such as hydrogen bonding interaction should be considered [66]. Whereas, angle between μ g and μ e is found to be 0 • for both 3OCE and 3OBC.…”

Section: Determining Dipole Moment Values For Ground State and Excited State By Solvatochromic Methodsmentioning

confidence: 80%

Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Melavanki

Sharma

Muttannavar³

et al. 2021

Journal of Photochemistry and Photobiology A: Chemistry

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This work is an effort for determination of excited and ground state values of dipole moments and also for quantum chemical computation of two biologically active heterocyclic class of compounds namely of 3-[2-Oxo-2-(2-oxo-2H-chromen-3-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OCE) and 3-[2-Oxo-2-(3-oxo-3H-benzo[f]chromen-2-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OBC). Redshift is displayed by both the compounds with some enhancement in polarity of solvent. The selected molecules show comparatively more polar nature in excited state than in ground state, and this is indicated by large dipole moment in the excited state. DFT calculations with B3LYP/6-311+G (d, p) basis sets using compound's quantum chemical property such as analysis of frontier molecular orbital were used for studying chemical reactivity and kinetic stability of selected compounds. MEP, NBO and Mulliken charges are further studied. The compounds exhibit great amount of energy for stabilization, which is depicted as transfer of proton showed by natural bond orbital (NBO) analysis within the selected donor-acceptor. The indices of electrophilicity and local softness of solute compounds being used is calculated with the help of Fukui function. In order to observe the biophysical properties of the compounds, molecular docking studies performed with periplasmic proteins (PDB ID: 2IPM and 2IPL).

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“…[19][20][21][22][23] Unfortunately, the emission characteristics of such HLCT geometries exhibit strong dependence on the polarity of the environment, thus limiting the choice of matrix and the OLED device architecture. [24][25][26] Moreover, hot exciton luminophores with HLCT states show detrimental roll-off behavior in current efficiency and low EQE. [27][28][29] New molecular designs that make use of precisely localized 1 LE states for emission, while utilizing hot excitonic states for fast transfer to these 1 LE states, would advance the field and understanding of TADF and enable the development of emissive materials with superior device performance in view of efficiency and color purity.…”

Section: Rapid Reverse Intersystem Crossing and High Color Purity Are Vital Characteristics Of Emitters Withmentioning

confidence: 99%

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

Schleper

Goushi

Bannwarth

et al. 2021

Preprint

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Rapid reverse intersystem crossing and high color purity are vital characteristics of emitters with thermally activated delayed fluorescence in opto-electronic devices. We present a new approach, called "hot exciplexes" that enables access to both attributes at the same time. Hot exciplexes are produced by coupling facing donor and acceptor moieties to an anthracene bridge, yielding an exciplex with large T1 to T2 spacing. The hot exciplex model is investigated using optical spectroscopy and quantum chemical simulations. Reverse intersystem crossing is found to occur preferentially from the T3 to the S1 state within only a few nanoseconds. Application and practicality of the model are shown by fabrication of organic light-emitting diodes with up to 32 % hot exciplex contribution and low efficiency roll-off.Thermally activated delayed fluorescence (TADF) has emerged as a powerful approach to improve the performance of opto-electronic devices by converting passive triplet excitons into fluorescent singlet excitons. [1][2][3][4][5] This way, the internal device efficiency can be improved theoretically from 25 % to 100 %, by harvesting virtually all generated excitons. Conventional TADF luminophores make use of geometrical confinement of the HOMO and LUMO, and precise interplay of electron donor and acceptor moieties. This geometry evokes a charge transfer type excited state (CT) allowing a small energy gap ∆EST between the lowest excited singlet state (S1) and the lowest excited triplet state (T1). The small ∆EST allows reverse intersystem crossing (RISC) in combination with vibronic coupling from

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Photophysical and theoretical studies on the solvatochromic effects and dipole moments evaluation of substituted 1-phenyl-3-naphthyl-5- (4-ethyl benzoate)-2-pyrazoline

Cited by 23 publications

References 58 publications

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

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