Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
| Autor: | Çiğdem Albayrak Kaştaş, Gökhan Kaştaş, Zeynep Demircioğlu, René Frank |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
010405 organic chemistry
Chemistry Organic Chemistry Intermolecular force 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Nucleobase Thymine Inorganic Chemistry Crystallography chemistry.chemical_compound Molecule Density functional theory Reactivity (chemistry) Spectroscopy Fukui function Natural bond orbital |
| Zdroj: | Journal of Molecular Structure. 1191:129-137 |
| ISSN: | 0022-2860 |
| Popis: | In the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV–Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has been optimized by using the density functional theory (DFT) at B3LYP/6-311G (d,p) level. Molecular electrostatic potential (MEP), Fukui function (FF), nonlinear optical properties (NLO) and natural bond orbital (NBO) analyses have been performed and the global reactivity parameters have been obtained. The interactions between the title molecule and DNA bases (such as adenine, cytosine, guanine, and thymine) were investigated by using the ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect