Theoretical studies on charge transport and optical properties of diarylmaleic anhydride derivatives as organic light-emitting materials

Jia, Xubo; Wei, Hui-Ling; Shi, Yuhua

doi:10.1016/j.cplett.2019.03.053

Cited by 3 publications

(3 citation statements)

References 42 publications

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“…Beside the molecular packing of the molecules, the charge transfer rate which relates to the parameters of reorganization energy and charge transfer integral is important parameter to set up the structure-property relationship in optoelectronic device performance [35][36][37][38]. Charge transfer integral is related to intensity of electronic coupling constant which associated with geometry of the stacking interactions including perpendicular distance between the rings, pitch and roll distances and angles, and stacking type of the molecules in solid phase [39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Prediction of the Charge Transport and Electronic Properties of Two Pyrazole Derivatives in terms of Their Solid Molecular Arrangements and Reorganization Energy: The Effects of Nitro Groups on Structure-Property Relationship

Biçer

Cin

Yakalı

2022

Preprint

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Pyrazole derivatives have noteworthy attention in optoelectronic field since they demonstrate distinctive properties in semiconducting devices such as organic light emitting diodes (OLEDs), nonlinear optical (NLO) and solar cells. organic field effect transistors (OFETs). Therefore, to establish the relationship between the structure and property of the molecules, we explored influence of nitro groups on the 3D molecular structures, reorganization energy, absorption spectra, frontier orbitals, ionization potential (IP), electronic affinity (EA), intra-molecular charge transfer (ICT) and charge transport behaviour of the two π-conjugated pyrazole compunds through single crystal x-ray crystallographic and quantum chemical calculations by considering Marcus Electron Transfer Theory and Density Functional Theory. Our experimental and theoretical results predicted that incorporation of the nitro groups to the molecule skeleton increased the rigidity of the conjugated system and improve the efficient charge injection in electronic devices by lowering the hole (λ_h) and electron (λ_e) reorganization energy from 0.48eV to 0.34 eV, 0.44 eV to 0.26 eV, respectively which can be effective way to design molecules with desired electronic properties via smart chemical structural modification. In addition, both molecules aggregate with the close preferred π⋯π stacking interactions (J and antiparallel H type) and multiple intermolecular interactions in their solid phases. Accordingly, both molecules are suggested to be quite suitable for p-type semiconducting materials with small reorganization energy and preferred stacking modes in solid phase. In addition, this study paves the way for the design and synthesis of new conjugated pyrazole molecules for high device performance.

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Section: Introductionmentioning

confidence: 99%

Prediction of the Charge Transport and Electronic Properties of Two Pyrazole Derivatives in terms of Their Solid Molecular Arrangements and Reorganization Energy: The Effects of Nitro Groups on Structure-Property Relationship

Biçer

Cin

Yakalı

2022

Preprint

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“…[15][16][17][18] Also, theoretical calculations have become important in terms of the electronic, optical, and structural properties of complexes in comparison with experimental results. [19][20][21][22] The ligand and its metal complexes that we use in this study have not been reported in the literature. In this study, the electronic and optical properties of the newly synthesized ligand and its metal complexes, which are organic semiconductors in various solvent environments (dichloromethane (DCM), dimethylformamide (DMF), chloroform and ethanol), have been investigated along with their suitability for optoelectronic applications.…”

Section: Introductionmentioning

confidence: 99%

“…15–18 Also, theoretical calculations have become important in terms of the electronic, optical, and structural properties of complexes in comparison with experimental results. 19–22…”

Section: Introductionmentioning

confidence: 99%

Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Buldurun

Tanış

Turan

et al. 2021

Journal of Chemical Research

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In this article, the electronic, optical, and charge transfer properties of a Schiff base ligand prepared using 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3- c]pyridine-3-carboxylate (C19H19BrN2O4S) and its Fe(II) (C19H30BrN2O10SClFe), Ni(II) (C19H28BrN2O9SClNi), and Zn(II) (C19H28BrN2O9SClZn) complexes are described based on different solvents environments and supported by theoretical calculations. Theoretical calculations are carried out using density functional theory (DFT/UB3LYP/LANL2DZ). The optical densities, optical band gaps, and refractive indices of the ligand and its Fe(II), Ni(II), and Zn(II) complexes in different solvent environments are obtained. The reorganization energies are calculated to determine the charge transfer rate of the studied compounds using both experimental and theoretical data. These experimental and theoretical results show that the ligand and its metal complexes can be used for optoelectronic applications and charge transfer materials in organic light-emitting diode applications.

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Hemicyanine-Phenothiazine Based Highly Selective Ratiometric Fluorescent Probes for Detecting Hypochlorite Ion in Fruits, Vegetables and Beverages

Zhang,

Wang,

Zhang

et al. 2024

J Fluoresc

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Theoretical studies on charge transport and optical properties of diarylmaleic anhydride derivatives as organic light-emitting materials

Cited by 3 publications

References 42 publications

Prediction of the Charge Transport and Electronic Properties of Two Pyrazole Derivatives in terms of Their Solid Molecular Arrangements and Reorganization Energy: The Effects of Nitro Groups on Structure-Property Relationship

Prediction of the Charge Transport and Electronic Properties of Two Pyrazole Derivatives in terms of Their Solid Molecular Arrangements and Reorganization Energy: The Effects of Nitro Groups on Structure-Property Relationship

Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Hemicyanine-Phenothiazine Based Highly Selective Ratiometric Fluorescent Probes for Detecting Hypochlorite Ion in Fruits, Vegetables and Beverages

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