Z. Dega‐Szafran, Z. Fojud, A. Katrusiak
Jun 30, 2009
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0
Influential Citations
12
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Journal
Journal of Molecular Structure
Abstract
Abstract The complex consisting of two piperidine-4-carboxylic acid, l -tartaric acid, water and methanol molecules has been synthesized and characterized by X-ray diffraction, 1 H, 13 C NMR, 13 C CP MAS NMR, FTIR spectra and DFT calculations. The title complex is composed of the following units: piperidinium-4-carboxylate (P4C), piperidinium-4-carboxylic acid (P4CH), semi-tartrate anion (TA), water and methanol; it crystallizes in orthorhombic space group P 2 1 2 1 2 1 . TA anions form infinite chains through the COOH···OOC hydrogen bond of 2.503(5) A. The zwitterionic P4C molecules are linked by the N + H···OOC hydrogen bond of 2.780(5) A into chains. The P4CH cation is a bridge between the TA and P4C chains. P4CH and P4C form a homoconjugated cation through the COOH···OOC hydrogen bonds of 2.559(5) A. Water interacts with TA and P4CH, while methanol interacts only with water. In the optimized molecule of the (P4C) 2 H·TA·H 2 O·HOCH 3 complex, the components form a cyclic oligomer through four O–H···O and four N–H···O hydrogen bonds. The 1 H and 13 C NMR spectra elucidate the structure of the title complex in the aqueous solution. The 13 C CP MAS NMR spectrum is consistent with the X-ray results. The FTIR spectrum confirms a very complex structure of the title compound.