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Öğe Designing new donors organic compounds with IDIC core for photovoltaic application(Elsevier GmbH, 2022) Nebbach, Diae; Agda, Fatima; Lakhlifi, Tahar; Ajana, Mohammed Aziz; Kaya, Savas; Siddique, Farhan; Lgaz, HassaneTo search for high-performance ?-conjugated donor molecules used in organic solar cells with heterojunction, Density Functional Theory (DFT) and TD-DFT using B3LYP/6–31 G(d,p) method were used to design and characterize three donor molecules (A2?A1?D?A1?A2) type derived from IDIC (reference) based on indacinodithiophene. These donor molecules were designed by adding the acceptor groups: 2-methyl benzimidazole forming (D1), 2-methyl benzotriazole forming (D2), 2–1–3 benzothiadiazole forming (D3) to both ends of the reference compound IDIC. Their geometric, optoelectronic properties and quantum chemical parameters were examined. The energy driving force (?ELUMO), the exciton binding energy (EB), the reorganization energy (RE) and the open-circuit voltage (Voc) were also calculated to give a basic insight into the performance of their cells. Because of their wide and red-shifted absorption, low (EB), low (RE) and high (Voc), the findings showed that these materials can be excellent candidates for photovoltaic applications. © 2022 Elsevier GmbHÖğe Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study(Elsevier B.V., 2024) Kaya, Savaş; Siddique, Farhan; Isin, Dilara Ozbakir; Katin, Konstantin P.; Asati, Vivek; Berisha, AvniCorrosion inhibition performances of two new pyrazole derivatives, namely 5-(4-dimethylamino)phenyl)-3-(4-dimethylamino)styryl)-4,5-dihydro-1H-pyrazole-1-carbothio amide (P1) and 5-(4-dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio amide (P2) against the corrosion of carbon steel in acidic medium are theoretically investigated by combination of the density functional theory with the molecular dynamics approach. Additionally, the toxicity and solubility of the aforementioned molecules were investigated. Quantum chemical parameters of considered molecules (calculated energy levels of HOMO and LUMO molecular orbitals as well as the gap between them, hardness, softness, chemical potential, electronegativity, electrophilicity index, nucleophilicity, electro donating power, electro accepting power, polarizability, dipole moment, metal-inhibitor interaction energy, the fraction of electrons transferred from inhibitors to metal surface, back-donation energy, Fukui indices) were calculated at B3LYP/SVP, CAM-B3lyp/TZVP and ?B97XD/Def2-TZVP levels of theory. Comparative calculations were performed in the gaseous phase and in the aqueous solutions. The adsorption behavior of the mentioned molecules on the Fe (110) surface was investigated with the molecular dynamics. Both considered molecules demonstrates high adsorption energies on steel surface, low toxicity and high solubility. P1 is found to be more efficient in hydrochloric acid, whereas P2 molecule is found to be more efficient in sulfuric acid. © 2024Öğe Non-fullerene acceptor IDIC based on indacinodithiophene used as an electron donor for organic solar cells: A computational study(Elsevier, 2022) Nebbach, Diae; Agda, Fatima; Kaya, Savas; Siddique, Farhan; Lakhlifi, Tahar; Ajana, Mohammed Aziz; Bouachrine, MohammedIn the present paper, a computational study was performed on a planar non-fullerene acceptor (A-D-A) type based on indacenodithiophene (noted IDIC) which is widely used in the fabrication of organic solar cells. The structural and optoelectronic properties were studied using the Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) approaches with different functionals, such as B3LYP, B3PW91, MPW1PW91. The optoelectronic properties such as HOMO and LUMO energy levels, energy gap, lambda(max) were determined and compared with experimental results reported. Charge transfer properties were further characterized through Frontier Molecular Orbitals (FMOs) and Density of States (DOS). Transition density matrix (TDM) and hole&electron isosurface were used to illustrate the behavior of electronic excitation processes as well as the position of electron holes between the donor and acceptor units. In addition, the IDIC compound was tested as an electron donor with the fullerenes and their derivatives as electron acceptors (PCBM). Both electrochemical and photovoltaic properties were investigated and discussed in detailed. The theoretical results indicated that the B3LYP/6-31G(d,p) and its time-dependent counterpart TD-B3LYP/6-31G(d,p) methods are appropriate to predict the optoelectronic properties. The values of the open-circuit voltage (Voc) of IDIC with used acceptors range from 1.165 to 1.665 V. The results of this study showed the high potential of the IDIC compound for integratation into solar cells as an electron donor material and suggested the usefulness of studied materials as promising candidates for photovoltaics. (C) 2021 Published by Elsevier B.V.Öğe Sulfaquinoxaline-derived Schiff bases: Synthesis, characterization, biological profiling, and computational modeling(Elsevier B.V., 2025) Wajid, Muhammad; Uzair, Muhammad; Muhammad, Gulzar; Shafiq, Zahid; Siddique, Farhan; Kaya, Savas; Ahmad, SajjadHere, six sulfaquinoxaline Schiff bases were synthesized, and various analytical techniques such as FTIR, 1HNMR, and 13CNMR were employed for the characterization. Additionally, in-vitro biological studies were performed, including antibacterial, antifungal, antioxidant, antidiabetic, and anti-inflammatory activities. Computational tools such as molecular docking, DFT, and MD simulations were applied to explore the binding interactions, molecular structure, and chemical reactivity of sulfaquinoxaline SBs. Lastly, in-silico ADMET studies were performed to investigate drug-likeness properties, toxicity, and metabolism of the synthesized SBs. The prepared SBs demonstrated strong antibacterial activity against S. agalactiae and E. coli better than the standard drug, sulfaquinoxaline. The SBs possessed non-significant antioxidant (DPPH assay) and antidiabetic activities (?-amylase and ?-glucosidase). All the derivatives depicted moderate anti-inflammatory activity except 6e (IC50 131.95 µg/mL) which presented comparable activity to the standard drug, diclofenac sodium (IC50 127.27 µg/mL). Computational analyses supported the experimental results, especially for compounds 5e and 6e confirming the robust binding affinities and enduring interactions of SBs with the protein target. In-silico drug-likeness analysis and ADMET prediction demonstrated that SBs were drug-like and had a satisfactory ADMET profile. © 2024 Elsevier B.V.
