New optoelectronic material based on biguanide for orange and yellow organic light emitting diode: A combined experimental and theoretical study

Tanış, Emine

doi:10.1016/j.molliq.2022.119161

Cited by 12 publications

(13 citation statements)

References 74 publications

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“…Gradient corrected correlation with Pople's basis set B3LYP/6-311G++ was applied. The gauge independent atomic orbital (GIAO) and Integral Equation Formalism Polarizable Continuum Model (IEFPCM) with the same functional set were used for computing 1 H-NMR chemical shifts in the liquid phase [ 36 , 37 , 38 , 39 , 40 , 41 , 42 ]. Optimized structure of A1 , A2 , and A3 was also obtained using the B3LYP/6-311G++ basis set.…”

Section: Methodsmentioning

confidence: 99%

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

et al. 2022

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Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on its anti-viral property, we have designed and synthesized three novel pyrazoline derivatives ( A1–A3 ) through one-pot three components and characterized them using different spectroscopic techniques (FT-IR, 1 H NMR, 13 C NMR, and UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The docking results displayed good inhibitory activity of the synthesized compounds. Among them, compound A2 was the most active against targeted protein. The drug-likeness and ADMET properties were predicted to have varied profiles but could still be developed, especially A2 . DFT/TD-DFT calculations through B3LYP/6-311G++ level of theory were applied to provide comparable theoretical data along with MEP map and electronic energy gap of HOMO → LUMO. Supplementary Information The online version contains supplementary material available at 10.1007/s11164-022-04831-5.

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Section: Methodsmentioning

confidence: 99%

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

et al. 2022

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“…Also, PHMB exhibits excellent optoelectronic properties, thus is promising for optoelectronics technology. 56 Moreover, the reversible refractive index of PHMB can change upon CO 2 adsorption and release, which gives great potential in the development of gas sensors for CO 2 detection. 57…”

Section: Physicochemical Propertiesmentioning

confidence: 99%

“…Tanis’ work suggests that PHMB may be a promising optoelectronic material for the development of new-generation optoelectronic devices including OLED (organic light-emitting diodes) and PLED (polymer light-emitting diodes). 56…”

Section: Applicationsmentioning

confidence: 99%

Poly(hexamethylene biguanide) hydrochloride (PHMB)-based materials: synthesis, modification, properties, determination, and application

Wang,

Hu,

Chiou

et al. 2023

Polym. Chem.

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“…At the B3LYP/6-311G basis sets, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are calculated (Figure ). All calculations in this paper are performed using the Gaussian 09 program. − …”

Section: Computational Proceduresmentioning

confidence: 99%

Halogen Doping to Control the Band Gap of Ascorbic Acid: A Theoretical Study

et al. 2022

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Ascorbic acid is an important antioxidant agent that acts as an electron donor and is involved in many physiological processes. Structural modification in ascorbic acid is a subject of extensive biochemical research due to its involvement in a variety of relevant phenomena including electron transport, complex redox reactions, neurochemical reactions, enzymatic reactions, and chemotherapeutic potential. In this work, the structure of ascorbic acid is modified via doping with the first three members of the halogen group to investigate the changes in the electronic structure and spectroscopic parameters using first-principles methods. To obtain the lowest-energy structures, different basis sets in density functional theory (DFT) and Hartree−Fock approaches were employed in the geometry optimization process. The potential energy maps of the structures were computed to study the molecular orientations and their optical and electrical properties. The spectroscopic properties were computed via UV−vis and nuclear magnetic resonance (NMR) spectroscopies to study the effects of doping into the compound. To obtain further insights into the chemical structure, the Fourier transform infrared (FT-IR) spectra of the materials were theoretically investigated. It was found that the band gap is sensitive to doping as we moved from fluorine to chlorine and then to bromine.

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New optoelectronic material based on biguanide for orange and yellow organic light emitting diode: A combined experimental and theoretical study

Cited by 12 publications

References 74 publications

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

Poly(hexamethylene biguanide) hydrochloride (PHMB)-based materials: synthesis, modification, properties, determination, and application

Halogen Doping to Control the Band Gap of Ascorbic Acid: A Theoretical Study

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