Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol
| Autor: | Serap Uzun, Mahmut Taşdoğan, Erbil Ağar, Zeynep Demircioğlu |
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| Přispěvatelé: | Ondokuz Mayıs Üniversitesi |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
010405 organic chemistry
Chemistry DNA/ECT charge transfer Organic Chemistry Carbon-13 NMR 010402 general chemistry NLO 01 natural sciences X-ray diffraction method 0104 chemical sciences Analytical Chemistry Hybrid functional Inorganic Chemistry Delocalized electron Crystallography Proton NMR Molecule Hirshfeld surface analysis Density functional theory Schiff bases HOMO/LUMO Spectroscopy Natural bond orbital |
| Popis: | WOS: 000517780500051 In this study, the target compound, (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol, has been synthesized and characterized by FT-IR, UV-Vis and H-1 NMR, C-13 NMR methods. It's molecular structure has been experimentally elucidated by single crystal X-ray diffraction method. As a result of the X-ray diffraction experiment, it was found that the title molecule is in zwitterionic form. The minimum energy conformation in the gas phase of the title compound was achieved by density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G(d,p) basis set. Accordingly, global (HOMO, LUMO, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. The stability of the molecule arising from hyperconjugative interactions, charge delocalization were analyzed by using natural bond orbital analysis (NBO) and nonlinear optical properties were investigated. Also, the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) for investigating the charge transfer, electrophilic and nucleophilic nature. (C) 2020 Elsevier B.V. All rights reserved. Giresun UniversityGiresun University [FEN-BAP-A-140316-26] This study supported by Giresun University (FEN-BAP-A-140316-26). |
| Databáze: | OpenAIRE |
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