Crystal and molecular structure of the 2:1 complex of 1-piperidineacetic acid with perchloric acid

被引：12

作者：

Dega-Szafran, Z ^{[1
]}

Petryna, M ^{[1
]}

Szafran, M ^{[1
]}

Tykarska, E ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Fac Chem, PL-60780 Poznan, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2004年 / 688卷 / 1-3期

关键词：

1-piperidineacetic acids amino acids; hydrogen bond; X-ray diffraction; FTIR spectroscopy; PM3 and SAM1 calculations;

D O I：

10.1016/j.molstruc.2003.10.002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The 2:1 complex of 1-piperidineacetic acid with perchloric acid, (PAA)(2)H.ClO4, has been prepared and characterized by X-ray diffraction at 130 K and refined to the R = 0.041 (I>2sigma(I)). The crystals are monoclinic, space group C2/c, a = 11.663(2), b = 12.844(3), c = 12.512(3) A, 0 = 103.35(3)', V = 1823.6(7) Z = 4. An asymmetric unit comprises one 1-piperidiniumacetate zwitterion and a half of the perchlorate anion. Two such species are related by the two-fold axes and the zwitterions form a homoconjugated cation through a short and probably symmetrical hydrogen bond with the (OHO)-H-...-O-... distance of 2.441(3) Angstrom. These homoconjugated cations related by the symmetry centre are connected by N-(HO)-O-... hydrogen bonds (2.766(2) Angstrom). In the structure of complex (PAA)(2)H.ClO4 optimized by the PM3 and SAM1 methods one molecule of the 1-piperidineacetic acid exists as a zwitterion, whereas the other is in cationic form. In the powder FTIR spectrum of (PAA)(2)H.ClO4 the N-(HO)-O-... and (OHO)-H-...-O-... hydrogen bonds are manifested by two well separated broad absorption bands in the 3030-2690 cm(-1) and 1500-400 cm(-1) regions, respectively. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：121 / 128

页数：8

共 24 条

[11] STRONG HYDROGEN-BONDS IN 1/1 AND 2/1 COMPLEXES OF PYRIDINE BETAINE WITH STRONG ACIDS [J].