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Effects of donor-acceptor groups on structural and spectroscopic properties of hydrogen-bonded complex of 2-(hydroxymethyl)-1-methyl-piperidine with p-hydroxybenzoic acid and water.
- Source :
-
Vibrational Spectroscopy . May2018, Vol. 96, p67-73. 7p. - Publication Year :
- 2018
-
Abstract
- The complex of 2-(hydroxymethyl)-1-methyl-piperidine [2-(1-methyl-piperidine)-methanol] (MPMe) and p -hydroxybenzoic acid (HBA) crystallizes as a hydrate. HBA interacts through the OH···O and NH···O hydrogen bonds with MPMe. The water mediated hydrogen-bonded bridge molecules MPMe and HBA. The structure of 2-(hydroxymethyl)-1-methyl-piperidinium p -hydroxybenzoate hydrate has been characterized by X-ray diffraction, FTIR and NMR spectroscopy and optimized at the B3LYP/6-311++G(d,p) level of theory. The potential energy distributions, PED, have been used to assign the vibrational spectra. The GIAO/B3LYP/6-311++G(d,p) calculated magnetic isotropic shielding constants have been used to interpret the chemical shifts in the 1 H and 13 C NMR spectra. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09242031
- Volume :
- 96
- Database :
- Academic Search Index
- Journal :
- Vibrational Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 129589021
- Full Text :
- https://doi.org/10.1016/j.vibspec.2018.02.007