Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material

Kurban, Mustafa; Gündüz, Bayram; Göktaş, Fahrettin

doi:10.1016/j.ijleo.2019.01.080

Cited by 42 publications

(9 citation statements)

References 28 publications

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“…As it can be seen, the energies gap calculated using CAM-B3LYP method, shows an increment in their values for all studied media. Those results are consistent with reports that indicate that DFT-B3LYP gives a more reasonable result for the optical band gap values than CAM-B3LYP functional [28].…”

Section: Electronic and Chemical Propertiessupporting

confidence: 93%

A combined theoretical and experimental study on the structure, vibrational, and electronic properties of antiparkinsonian drug safinamide

2020

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In this work, structural, electronic, topological, and electronic and vibrational spectra of antiepileptic and antiparkinsonian drug safinamide (two enantiomers and their mesylate salt) were investigated with the DFT/TD-DFT methodology in gas phase and PCM solvent model. The absorbance maximum of safinamide was found at 227 nm, and the computed maximum transition occurred at 226 nm, which was assigned to π → π* transitions due to the chromophores C=C, C=O and C=N bonds. Electrostatic potential maps of all studied molecules revealed that the C=O group of (S)-enantiomer was more nucleophilic than the remaining molecules. Topological analysis suggested that an N-H intramolecular hydrogen bond especially in solution, and the NBO study showed a clear instability and strong ionic character of the salt. The lower electrophilicity and nucleophilicity indexes for the (S)-enantiomer than for the (R)-enantiomer, the higher reactivity it shows. At the same time, it shows higher activity as inhibitor of monoamine oxidase B. The force fields and the complete assignment of the 117 vibration normal modes of the enantiomers and 144 vibration normal modes of the mesylate salt are reported. The predicted infrared, Raman, 1 H-NMR, UV-visible, and ECD spectra were in reasonable agreement with the corresponding experimental ones. In addition, the interaction with monoamine oxidase was evaluated. This study provides a structural, vibrational, and electronic characterization of the drug through theoretical insights that will contribute to further research of the biological interaction mechanism.

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Section: Electronic and Chemical Propertiessupporting

confidence: 93%

A combined theoretical and experimental study on the structure, vibrational, and electronic properties of antiparkinsonian drug safinamide

2020

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“…The HSE06 functional mixes 1/4 of the Hartree-Fock exchange with the PBE exchange only for the short-range part, while the PBE correlation is used for both the short-range and the long-range parts. Range-separated hybrid functionals have also achieved great success in molecular calculations, such as the CAM-B3LYP functional [99][100][101][102].…”

Section: Comparison To Hybrid Functionalmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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It is known that the Kohn-Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-GGA functionals like TB09 and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc., are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

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“…Earlier studies had found the B3LYP/Lanl2dz level of theory to be a practical approach in terms of accuracy and efficiency when used to study CdTe and CdSe bare and capped QDs (Kuznetsov et al, 2012;Lim et al, 2012;Kuznetsov and Beratan, 2014). However, utilizing the B3LYP functional may underestimate the HOMO-LUMO gaps and excited-state energy, which may be corrected by using rangeseparated functionals, as shown in previous studies (Salzner and Aydin, 2011;Kurban et al, 2019;Muz and Kurban, 2020). In small-sized QDs, all the cadmium atoms are exposed to the surface and potentially coordinated with ligands.…”

Section: Methodsmentioning

confidence: 95%

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

et al. 2021

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Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

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Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material

Cited by 42 publications

References 28 publications

A combined theoretical and experimental study on the structure, vibrational, and electronic properties of antiparkinsonian drug safinamide

A combined theoretical and experimental study on the structure, vibrational, and electronic properties of antiparkinsonian drug safinamide

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

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