Models & Optimisation and Mathematical Analysis Journal
Volume 9, Numéro 1, Pages 26-31
2021-12-31
Experimental And Theoretical Study Of The Structure / Properties Relationship Of A Derivative Of The Organic Compound Morpholine
Authors : Drissi Mokhtaria .
Abstract
In the title compound, C18H19NO3S, the Morpholine ring adopts a chair conformation. The Thiophene ring forms dihedral angles of 26.04 (9) and 74.07 (10) with the benzene ring and the mean plane of the Morpholine ring, respectively. The crystal structure of a new organic compound with the chemical formula C18H19NO3S, was determined by X-ray diffraction and theoretical calculations to establish the configuration, stereochemistry and stable conformation of the molecule. The theoretical calculations werecarried out using the density functional theory (DFT) (B3LYP) with the bases 6-31G (d, p) and 6-311 (d, p).The molecular conformation is stabilized by an O—HN hydrogen bond. In the crystal, molecules are connected through C—HO hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C—H interactions involving the benzene rings and the methylene H atoms of the morpholine rings. For highlighting the intra- and intermolecularchargetransfer nature, the molecular electrostatic potential has been analyzed. The molecular dipole moments were calculated and compared with those obtained using theoretical calculations. The NLO behavior of the title compound was examined by computing the molecular polarizabilities α andβ.
Keywords
Chalcones ; Crystal structure ; Electron density (ED) ; DFT ; NLO ; HOMO ; LUMO
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