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1 Polish Journal of Chemistry

1 2003

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Two Independent Hydrogen Bonded Complexes of Bis(1-piperidiniumacetate) Hydrochloride in the Crystal and in the PM3 Optimized Structure

Dega-Szafran Z., Petryna M., Dutkiewicz G., Kosturkiewicz Z.

Polish Journal of Chemistry

2003

Vol. 77 / nr 11

1501-1512

Bis(1-piperidiniumacetate) hydrochloride, (PAA)2H+źCl-, has been synthesized and its structure solved by X-ray diffraction. The crystals belong to the triclinic system with two symmetrically independent hydrogen bonded complexes, denoted A and B, at two different inversion centers. The compound crystallizes in the space group P1 with a = 8.559(1), b = 9.625(1), c = 11.441(1) A, _ = 74.85(1)°, _= 68.22(1)°, _ = 84.10(1)°, Z = 2, R = 0.036. Each complex consists of two 1-piperidiniumacetate moieties. Four 1-piperidiniumacetates, as zwitterions, are held together by a network of hydrogen bonds of the types OźźźHźźźO (2.462(3) and 2.463(3) A), N-HźźźO (2.755(2) A) and N-HźźźCl (3.167(2)A). Both N-H atoms in complex A interact with chlorine anions. A number of week C-HźźźCl contacts stabilize the three-dimensional crystal structure. In the isolated molecule of (PAA)2H+źCl- optimized by the PM3 method, there also are two independent hydrogen bonded complexes. In complex A the neutral form of 1-piperidineacetic acid interacts with its anionic form, while in complex B the 1-piperidiniumacetic acid, as a cation, forms a hydrogen bond with its zwitterionic form. FTIR spectrum of bis(1-piperidiniumacetate) hydrochloride has been analyzed and discussed.