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Title: Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

Abstract

Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C{sub 17}H{sub 22}NO{sub 2}Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2{sub 1}2{sub 1}2{sub 1}. 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 β{sub tot} of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.

Authors:
;  [1];  [2];  [3];  [1]
  1. Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia)
  2. Université de Kairouan, Laboratoire d’Electrochimie, Matériaux et Environnement (Tunisia)
  3. Université de Sfax, M.E.S.Lab. Faculté des Sciences de Sfax (Tunisia)
Publication Date:
OSTI Identifier:
22645374
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 61; Journal Issue: 7; Other Information: Copyright (c) 2016 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; CHEMICAL PREPARATION; MONOCRYSTALS; NUCLEAR MAGNETIC RESONANCE; OPTICAL PROPERTIES; ORGANIC COMPOUNDS; ORTHORHOMBIC LATTICES; X-RAY DIFFRACTION

Citation Formats

Mtat, D., Touati, R., Guerfel, T., E-mail: taha-guerfel@yahoo.fr, Walha, K., and Ben Hassine, B.. Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide. United States: N. p., 2016. Web. doi:10.1134/S1063774516070075.
Mtat, D., Touati, R., Guerfel, T., E-mail: taha-guerfel@yahoo.fr, Walha, K., & Ben Hassine, B.. Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide. United States. doi:10.1134/S1063774516070075.
Mtat, D., Touati, R., Guerfel, T., E-mail: taha-guerfel@yahoo.fr, Walha, K., and Ben Hassine, B.. Thu . "Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide". United States. doi:10.1134/S1063774516070075.
@article{osti_22645374,
title = {Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide},
author = {Mtat, D. and Touati, R. and Guerfel, T., E-mail: taha-guerfel@yahoo.fr and Walha, K. and Ben Hassine, B.},
abstractNote = {Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C{sub 17}H{sub 22}NO{sub 2}Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2{sub 1}2{sub 1}2{sub 1}. 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 β{sub tot} of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.},
doi = {10.1134/S1063774516070075},
journal = {Crystallography Reports},
number = 7,
volume = 61,
place = {United States},
year = {Thu Dec 15 00:00:00 EST 2016},
month = {Thu Dec 15 00:00:00 EST 2016}
}