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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];  [1]
  1. Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia)
  2. Université de Sfax, M.E.S.Lab. Faculté des Sciences de Sfax (Tunisia)
Publication Date:
OSTI Identifier:
22645374
Resource Type:
Journal Article
Journal Name:
Crystallography Reports
Additional Journal Information:
Journal Volume: 61; Journal Issue: 7; Other Information: Copyright (c) 2016 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7745
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},
issn = {1063-7745},
number = 7,
volume = 61,
place = {United States},
year = {2016},
month = {12}
}