ArticleJournal of molecular modeling2024
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Decoding structural rigidity and charge-transfer polarization in barbituric-acid-based donor-π-acceptor chromophores.RSC advances · 2026Article
- Designing the macrolide-amygdalin complexes as CDK6 inhibitors: A multi-algorithm approach to develop safe and effective drugs through molecular docking, ADMET, molecular dynamic simulation and DFT studies.Folia microbiologica · 2026Article
- Analysis of molecular conjugation influence on color characteristics of indigo compounds.Journal of molecular modeling · 2026Article
- Improving Small-Molecules Based OSCs Performance Through Molecular Optimization: A Computational DFT Analysis.Journal of fluorescence · 2025Article
- Design and Color Prediction of Anthracene-Based Dyes Based on Quantum Chemical Calculations.Molecules (Basel, Switzerland) · 2025Article
- Synthesis, cytotoxic screening and molecular docking, DFT calculation of novel furan-heterocyclic derivatives as insecticidal agents.Scientific reports · 2025Article
- Coexistence of WORM and RRAM Resistive Switching in Coumarin Derivatives: A Comprehensive Performance Analysis.ACS omega · 2025Article
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2 authors.
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Abstract
contextIndandione-based materials are promising candidates for organic electronics, offering high electron mobility and tunable optoelectronic properties. In this study, we explore the optoelectronic and photovoltaic properties of indandione-based donor-acceptor (D-A) materials, specifically (R1) and (R2), by introducing malononitrile group acceptors into their molecular structure. These strong electron-withdrawing acceptors are designed to enhance charge transfer and overall material performance. The designed molecules (DM1-DM4) exhibit a low optical band gap of approximately 1.77 eV, significantly lower than the reference materials (R1 and R2) at around 2.24 eV in a solvent environment. Among the designed molecules, DM4 stands out with superior photovoltaic parameters, including a narrow optical band gap (1.77 eV), higher electron affinity (3.49 eV), an extended excited state lifetime (10.0 ns) owing to its low electron and hole reorganization energies (λ
methodA comprehensive computational investigation was carried out on indandione-based D-A materials with malononitrile group acceptors (DM1-DM4) using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, as implemented in Gaussian 16 software. We examined the electronic and optical properties of the proposed molecules through frontier molecular orbital (FMO) analysis, UV-Vis absorption spectra, density of states (DOS), exciton binding energy (E
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