Synthesis and optical properties of bipolar quinoxaline-triphenylamine based stilbene compounds

Boxi, Shatabdi; Jana, Dipak Kumar; Ghorai, Binay K.

doi:10.1016/j.omx.2019.100013

Cited by 6 publications

(5 citation statements)

References 40 publications

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“…The HOMO/LUMO value of the molecules suggests that it can behave as dipolar compounds. [ 28 ] The optical band gap (Eg) is a necessary parameter in OLEDs fabrication; tuning it into the desired value for applications is of great importance. The value of the gap energy, according to table 1, is equal to 3.175 eV for the fac‐Alq3.…”

Section: Resultsmentioning

confidence: 99%

Electronic and optical properties of facial tris(8‐hydroxyquinoline) aluminum derivatives

Abdelfettah,

Abderrachid

2023

Vietnam Journal of Chemistry

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In this study, we substitute facial Alq3 with (‐Mg) in positions 7 and 5 as electron donating group (EDG) and (‐Cl), (‐P) and (‐S) in position 7 as electron withdrawing groups (EWD). The ground and the first excited states geometries of facial Alq3 and their derivatives are optimized using B3lyp/6‐31G (d) methods. To analyse the electric transitions in these materials, the frontier molecular orbitals (FMOs) are calculated. It was found that the highest occupied molecular orbital (HOMO) is mainly situated on the phenoxide ring, while the lowest unoccupied molecular orbital (LUMO) is situated on the pyridyl ring, the atom C9 of phenoxide or in EWD atom. The dipole moment is calculated and analysed. The absorption and emission spectra are calculated with the TD‐DFT/6‐31G (d) method. It is seen that the electron donating or electron withdrawing groups in 7 positions caused a red‐shift in the absorption and emission spectra; what means that these substitutes have a significant effect on fac‐Alq3.

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Section: Resultsmentioning

confidence: 99%

Electronic and optical properties of facial tris(8‐hydroxyquinoline) aluminum derivatives

Abdelfettah,

Abderrachid

2023

Vietnam Journal of Chemistry

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“…HOMO is the highest occupied energy orbital that can function as an electron donor. The LUMO is the lowest unoccupied energy orbital, which has enough space to accept electrons and can act as an electron acceptor [38]. HOMO-LUMO values give information about the polarization, electronegativity, hardness, reactivity, and kinetic stability of the molecule.…”

Section: Homo and Lumo Analyses And Chemical Activitymentioning

confidence: 99%

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Kalaycı¹,

Kınaytürk²,

Tunalı³

2022

Bull. Chem. Soc. Eth.

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ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural and spectral data of aminothiophenol isomers. The theoretical electronic structure analyses were performed by density functional theory at the B3LYP level with the LanL2DZ basis set in the gas phase of the isolated compounds at the ground state. Potential energy distribution analysis was performed to determine the assignments of the vibration bands. Experimental and theoretical spectroscopic data were compared. Energy gap, ionization potential, electron affinity, and electronegativity were obtained through frontier molecular orbitals. KEY WORDS: Aminothiophenols, Density functional theory, Polarizability, Vibrational assignments, Molecular electrostatic potential surface Bull. Chem. Soc. Ethiop. 2021, 35(3), 601-614. DOI: https://dx.doi.org/10.4314/bcse.v35i3.11

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“…HOMO are electrons in the outermost (highest energy) orbital that can function as an electron donor. LUMO is the innermost (lowest energy) orbital that has enough space to accept electrons and can act as an electron acceptor (Boxi et al, 2019;Damaceanu et al, 2018;Priyatha et al, 2019). Figures 4-5 are the density orbital representation of HOMO and LUMO for IPAPA.…”

Section: Homo and Lumo Analysismentioning

confidence: 99%

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

Çiftci

Ata

Yıldıko

et al. 2020

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Nuclear magnetic resonance, vibrational, structural and electronic properties for 4isopropyl-N, N-Bis (4-azidophenyl) aniline (IPAPA) were determined by quantum chemical calculations of the DFT method. The results were compared with experimental 1 H-NMR spectral data. Theoretical chemical calculations and experimental values were in harmony. The band gap of HOMO-LUMO indicates that the IPAPA molecule is chemically active and has charge transfer in the monomer. In addition, molecular electrostatic potential (MEPS) maps were drawn to identify the reactive regions of the IPAPA molecule. Hybrid functional B3LYP and hybrid exchange-correlation functional named CAM-B3LYP methods of density functional theory (DFT) were selected as the study method. In both methods, molecular optimization and electronic properties were obtained by using 6-311 ++ G (d, p) base set. In addition, HOMO and LUMO energies have been used to identify spherical reactivity and to determine chemical stability.

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Synthesis and optical properties of bipolar quinoxaline-triphenylamine based stilbene compounds

Cited by 6 publications

References 40 publications

Electronic and optical properties of facial tris(8‐hydroxyquinoline) aluminum derivatives

Electronic and optical properties of facial tris(8‐hydroxyquinoline) aluminum derivatives

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

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