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  • [ X ]
    Öğe
    Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
    (Elsevier, 2023) Uzun, Serap; Kelesoglu, Zeynep; Koc, Esra; Ceylan, Mustafa
    In this study, the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis, TGA and NMR spectroscopy. The crystal packing is mainly controlled by N-H...N, C-H...N hy-drogen bonds and C-H...pi interactions. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. All theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by Den-sity Functional Theory (DFT) at B3LYP level by using 6-311G(d,p) basis set. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond or-bital analysis (NBO). Also, the interactions between the title molecule and DNA bases are investigated by using the ECT (electrophilicity-based charge transfer) method. Calculations show that the title molecule interacts with the guanine more than other DNA bases. Furthermore, the interactions states between the guanine DNA (PDB:4ENM) and the studied molecule is determined by molecular docking study.(c) 2022 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5,6[H]quinoline-3-carbonitrile (I) and 2-amino-4-(2-bromophenyl)-5,6[H]quinoline-3-carbonitrile (II)
    (Elsevier, 2022) Uzun, Serap; Demircioglu, Zeynep; Koc, Esra; Ceylan, Mustafa
    yyy The title compounds of (I) and (II) have been synthesized and characterized by FT-IR and NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses are used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT/B3LYP) methods with the 6-31 + G(d,p) basis set and geometric parameters have been compared with the experimental datas. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, non-linear optical (NLO) properties, ECT analysis of the title compounds have been investigated. (C) 2021 Elsevier B.V. All rights reserved.