Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide
- 作者: Mtat D.1, Touati R.1, Guerfel T.2, Walha K.3, Ben Hassine B.1
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隶属关系:
- Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences
- Laboratoire d’Electrochimie, Matériaux et Environnement
- M.E.S.Lab. Faculté des Sciences de Sfax
- 期: 卷 61, 编号 7 (2016)
- 页面: 1064-1071
- 栏目: Structure of Organic Compounds
- URL: https://journals.rcsi.science/1063-7745/article/view/190481
- DOI: https://doi.org/10.1134/S1063774516070075
- ID: 190481
如何引用文章
详细
Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C17H22NO2Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P212121. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability βtot of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.
作者简介
D. Mtat
Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences
Email: taha_guerfel@yahoo.fr
突尼斯, Monastir
R. Touati
Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences
Email: taha_guerfel@yahoo.fr
突尼斯, Monastir
T. Guerfel
Laboratoire d’Electrochimie, Matériaux et Environnement
编辑信件的主要联系方式.
Email: taha_guerfel@yahoo.fr
突尼斯, Kairouan
K. Walha
M.E.S.Lab. Faculté des Sciences de Sfax
Email: taha_guerfel@yahoo.fr
突尼斯, Sfax
B. Ben Hassine
Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences
Email: taha_guerfel@yahoo.fr
突尼斯, Monastir