Komasa, Anna published the artcileA new diastereomeric type of N-morpholino-spiro derivative. Structural, spectroscopic and computational studies, Recommanded Product: 2-Morpholinoethanol, the publication is Journal of Molecular Structure (2021), 130018, database is CAplus.
N-(2-Hydroxyethyl)morpholine and chloroacetone form a new spirane compound, (R/S)-di-(N-morpholinyl-spiro-β-hydroxy-β-methylmorpholinyl chloride) hydrate (1). The mol. structure and spectroscopic properties of this salt were characterized by the single-crystal X-ray diffraction, DFT calculations, FTIR and NMR spectroscopies. The crystals of compound 1 are monoclinic, P21/c space group. Compound 1 consists of two non-equivalent spiro units (R and S). Each unit is built of two morpholine rings joined at the N(1) spiro center. The spiro units are linked by a water mol. through the O(W)-H(WA)···Cl(1) hydrogen bond of 3.141(7) Å with R-isomer and by an unusual interaction of water with the electron pair of morpholine oxygen atom of the other S-isomer. The total energy, geometry and natural at. charges, calculated at the B3LYP/6-311++G(d,p) level of theory, for studied compound and for R and S isomers were analyzed. The C-H···Cl contacts were confirmed by calculations based on the quantum theory of atoms in mol. (QTAIM). The 1H and 13C chem. shifts were assigned by two-dimensional techniques, COSY, HSQC and HMBC. The exptl. and computed IR spectra were compared. The potential energy distribution (PED) was used to assign the vibrational spectra. Diagrams of HOMO and LUMO are presented and discussed.
Journal of Molecular Structure published new progress about 622-40-2. 622-40-2 belongs to alcohols-buliding-blocks, auxiliary class Morpholine,Alcohol, name is 2-Morpholinoethanol, and the molecular formula is C6H13NO2, Recommanded Product: 2-Morpholinoethanol.
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