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

Add time:08/15/2019    Source:sciencedirect.com

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 1H and 13C NMR spectra.

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