Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide
Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C 17 H 22 NO 2 Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P 2 1 2 1 2 1 . In the crystal st...
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Veröffentlicht in: | Crystallography reports 2016-12, Vol.61 (7), p.1064-1071 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
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Zusammenfassung: | Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C
17
H
22
NO
2
Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr.
P
2
1
2
1
2
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
tot
of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum. |
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ISSN: | 1063-7745 1562-689X |
DOI: | 10.1134/S1063774516070075 |