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- W2993416861 endingPage "127552" @default.
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- W2993416861 abstract "Abstract 1-(4-((Benzo)dioxol-5-ylmethyleneamino)phenyl)ethanone oxime was synthesized using piperonal and characterized by 1H and 13C NMR spectrum, elemental analysis and UV–Vis spectroscopy, as well as by single-crystal X-ray crystallography. In the crystal structure, with the help of hydrogen bonds, C–H···π and π···π stacking interactions, a self-assembling two-dimensional (2-D) and three-dimensional (3-D) supramolecular frameworks were formed. The geometry of the compound had been optimized by the DFT method and the results were compared with the X-ray diffraction data. The calculated HOMO and LUMO energies showed the character of the title compound. The electronic transitions and spectral features were performed by TD-DFT calculations. The Electrostatic Potentials (ESP) analysis was utilized to visualize the charge distribution on the molecule, and the mapping demonstrated the reactive sites, which confirmed the observation of the optimized structure formed in the crystals by hydrogen bonds. In addition, the noncovalent supramolecular interactions among the compound were quantified by feat of Hirshfeld surface analysis." @default.
- W2993416861 created "2019-12-13" @default.
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- W2993416861 creator A5063854974 @default.
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- W2993416861 date "2020-03-01" @default.
- W2993416861 modified "2023-10-10" @default.
- W2993416861 title "Synthesis, crystal structure, TD/DFT calculations and Hirshfeld surface analysis of 1-(4-((Benzo)dioxol-5-ylmethyleneamino)phenyl)ethanone oxime" @default.
- W2993416861 cites W1500471468 @default.
- W2993416861 cites W1522997704 @default.
- W2993416861 cites W1615964733 @default.
- W2993416861 cites W1901101888 @default.
- W2993416861 cites W1967381593 @default.
- W2993416861 cites W1968339413 @default.
- W2993416861 cites W1973941892 @default.
- W2993416861 cites W1974199427 @default.
- W2993416861 cites W1974649707 @default.
- W2993416861 cites W1975511395 @default.
- W2993416861 cites W1979810947 @default.
- W2993416861 cites W1983954178 @default.
- W2993416861 cites W1995888466 @default.
- W2993416861 cites W1996421437 @default.
- W2993416861 cites W2006102486 @default.
- W2993416861 cites W2008452549 @default.
- W2993416861 cites W2010419885 @default.
- W2993416861 cites W2010953542 @default.
- W2993416861 cites W2023271753 @default.
- W2993416861 cites W2031365502 @default.
- W2993416861 cites W2032733106 @default.
- W2993416861 cites W2039559098 @default.
- W2993416861 cites W2040695727 @default.
- W2993416861 cites W2042461083 @default.
- W2993416861 cites W2045519806 @default.
- W2993416861 cites W2045598435 @default.
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- W2993416861 cites W2049505581 @default.
- W2993416861 cites W2053591067 @default.
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- W2993416861 cites W2131350133 @default.
- W2993416861 cites W2132525235 @default.
- W2993416861 cites W2140602815 @default.
- W2993416861 cites W2141939342 @default.
- W2993416861 cites W2143320879 @default.
- W2993416861 cites W2143981217 @default.
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- W2993416861 cites W2254029562 @default.
- W2993416861 cites W2298081540 @default.
- W2993416861 cites W2314466643 @default.
- W2993416861 cites W2360922037 @default.
- W2993416861 cites W2367993832 @default.
- W2993416861 cites W2411043299 @default.
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- W2993416861 cites W2606724832 @default.
- W2993416861 cites W2614215559 @default.
- W2993416861 cites W2747232034 @default.
- W2993416861 cites W2796629299 @default.
- W2993416861 cites W2804384963 @default.
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- W2993416861 cites W2885257951 @default.
- W2993416861 cites W2887641418 @default.
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- W2993416861 doi "https://doi.org/10.1016/j.molstruc.2019.127552" @default.
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