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.

Artykuł - szczegóły

Tytuł artykułu

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

Autorzy

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

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

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.

Słowa kluczowe

1-piperidineacetic acid hydrogen bond X-ray diffraction FTIR and NMR spectroscopy PM3 calculations

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

Rocznik

2003

Tom

Vol. 77 / nr 11

Strony

1501--1512

Opis fizyczny

Bibliogr. 39 poz., rys.

Twórcy

autor

Dega-Szafran Z.

degasz@amu.edu.pl

Faculty of Chemistry, Adam Mickiewicz University, 60780 Poznań, Poland

autor

Petryna M.

Faculty of Chemistry, Adam Mickiewicz University, 60780 Poznań, Poland

autor

Dutkiewicz G.

Faculty of Chemistry, Adam Mickiewicz University, 60780 Poznań, Poland

autor

Kosturkiewicz Z.

Faculty of Chemistry, Adam Mickiewicz University, 60780 Poznań, Poland

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BUJ1-0022-0016