Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol
Yazarlar (4)
Doç. Dr. Serap Uzun Samsun Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Mahmut Taşdoğan
Prof. Dr. Erbil Ağar Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2020) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 04-2020 |
| Cilt / Sayı / Sayfa | 1206 / 2 / 127749– | DOI | 10.1016/j.molstruc.2020.127749 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2020.127749 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| 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 1H NMR, 13C 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 … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 23 |