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    Aggregation-induced enhanced emission and device applications of acrylonitrile derivatives
    (Elsevier, 2026) Ozen, Leyla Babali; Coban, Mustafa Burak; Ozen, Furkan; Ozkan, Gul; Ersanli, Cem Cuneyt; Ekici, Oner; Cin, Gunseli Turgut
    This study presents a comprehensive exploration of acrylonitrile derivatives 4(a-n) by integrating their structural, electronic, photophysical, and device-level characteristics. Building on our previous findings that demonstrated the suitability of acrylonitrile-based systems for optoelectronic applications, the present work extends the investigation to a wider series to elucidate structure-property-device correlations. The molecules adopt semi-planar conjugated architectures linking hydroxy-substituted phenyl rings through alpha,beta-unsaturated-C--- N linkages, promoting extended it-electron delocalization and efficient excited-state interactions.Frontier molecular orbital analysis and global reactivity parameters (HOMO, LUMO, omega, mu, eta) reveal that electron-withdrawing substituents, especially-CF3 groups, enhance molecular electrophilicity and polarization, whereas electron-donating substituents favor nucleophilic regions, consistent with molecular electrostatic potential (MEP) distributions.Photophysical investigations uncover prominent aggregation-induced emission (AIE) and aggregation-induced enhanced emission (AIEE) effects, displaying maximal radiative efficiency at specific DMSO-water compositions. Leveraging these luminescent properties, a functional p-Si/(4e)/Al Schottky diode was fabricated, exhibiting rectifying characteristics and a logarithmic enhancement in forward current under illumination.Overall, the results highlight that the synergistic combination of tunable electronic structure, strong excited-state emission, and device compatibility positions these acrylonitrile derivatives as promising candidates for advanced optoelectronic and photovoltaic applications.
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    Methoxy-substituted phenylacrylonitrile bearing an m-CF3 group: crystal structure and solvent-dependent excitonic-thermodynamic behavior
    (Springer, 2026) Ozen, Leyla Babali; Ekici, Oner; Gunduz, Bayram; Ersanli, Cem Cuneyt; Cin, Gunseli Turgut; Ozen, Furkan
    The structural, electronic, and optical properties of the D-pi-A chromophore 3-(4-methoxyphenyl)-2-(3-(trifluoromethyl)phenyl)acrylonitrile (MTFMAN) were comprehensively investigated using a multiscale approach combining single crystal X-ray diffraction, UV-Vis spectroscopy, and Density Functional Theory (DFT), including Time-Dependent DFT (TD-DFT) and explicit solvent cluster modeling. X-ray analysis confirmed that the compound crystallizes in a monoclinic system (space group P2(1)/n) with a unit cell volume of 1520.4(4) & Aring;(3), stabilized by dominant non-covalent interactions, specifically pipi stacking and C-HF interactions. Optical measurements demonstrated significant solvatochromism; as solvent polarity increased from acetone to DMSO, the absorption maximum shifted from 339 to 344 nm, and the experimental optical band gap decreased from 3.116 to 3.062 eV. TD-DFT calculations confirmed that the dominant Intramolecular Charge Transfer (ICT) is stabilized by the polar DMSO environment. Explicit solvent cluster modeling validated these effects, by identifying a stable C - H & ctdot;O = S interaction with a stabilization energy of -35.58 kJ/mol. Furthermore, thermodynamic properties (heat capacity, entropy, and enthalpy) were evaluated over a wide temperature range of 100-1000 K, with all data accurately fitting second-order polynomial models (R-2 > 0.999). These quantitative results highlight the tunability and thermal stability of MTFMAN for solution-processed optoelectronic applications.
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    Photophysical insights into TFHA-OP: Optimizing Optical Performance Through Solvent and Film Thickness Control
    (Elsevier, 2025) Ekici, Oner; Ozen, Furkan; Ozen, Leyla Babali; Ersanli, Cem Cuneyt; Gunduz, Bayram; Cin, Gunseli Turgut
    Conjugated organic semiconductors with donor-it-acceptor (D-it-A) structures are pivotal for optoelectronic applications. This study investigates the optical properties of 2-(4-trifluoromethylphenyl)-3-(4-hydroxyphenyl) acrylonitrile (TFHA-OP), focusing on solvent and film thickness effects.UV-Vis spectroscopy shows that DMSO reduces the optical band gap t o 3.107 eV, compared to acetone, while increasing film thickness further lowers the band gap to 2.965 eV at 28.7 mu m, alongside an enhanced refractive index. TD-DFT and HOMO-LUMO analysis support these findings, confirming significant solvent and thickness dependence. Importantly, this study evaluates the nonlinear optical (NLO) properties in solution for the first time, revealing that DMSO significantly boosts beta tot by 2.7-fold. These findings underscore TFHA-OP's strong light-matter interaction in thin films, positioning it as a promising candidate for efficient, low-cost, and flexible optoelectronic devices, such as photovoltaics and sensors.