The 1:2:1 adduct of DABCO dication, hydrogen squarate and water molecules studied by X-ray diffraction and FTIR spectroscopy

被引：24

作者：

Barczynski, P. ^{[1
]}

Dega-Szafran, Z. ^{[1
]}

Katrusiak, A. ^{[1
]}

Szafran, M. ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2011年 / 998卷 / 1-3期

关键词：

1,4-Diazabicyclo[2.2.2]octane; Squaric acid; Hydrogen bonds; X-ray diffraction; FTIR spectroscopy; CRYSTAL-STRUCTURE; NEUTRON-DIFFRACTION; ACID 3,4-DIHYDROXY-3-CYCLOBUTENE-1,2-DIONE; PHASE-TRANSITION; BONDED CRYSTALS; BUILDING-BLOCKS; AMINO-ACIDS; TRIETHYLENEDIAMINE; COMPLEXES; ANIONS;

D O I：

10.1016/j.molstruc.2011.05.043

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 molecular structure of 1:2:1 adduct of diprotonated 1,4-diazabicyclo[2.2.2]octane, (DABCO), hydrogen squarates (HSQ(-)) and water (1) has been characterized by single-crystal X-ray diffraction and infrared spectroscopy. The crystals of 1 are orthorhombic, space group Pnma. The non-equivalent HSQ(-) anions are bonded into zigzag chains (alpha-chain) by two short O-H center dot center dot center dot O hydrogen bonds of 2.485(2) and 2.509(2) angstrom. and additionally H-bonded by water molecules linking the zigzag chains into ribbons. The diprotonated DABCO cations are located between the ribbons and interact with HSQ(-) anions by the N-H center dot center dot center dot O trifurcated hydrogen bonds. The FTIR spectrum shows a very broad absorption in the 1740-550 cm(-1) region, typical of short hydrogen bonds and it is attributed to the nu(OHO) and gamma(OHO) vibrations. The second derivative spectrum distinguishes the nu C-0 and gamma C-C modes assigned to the pi-delocalized squaric acid ring. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：240 / 245

页数：6

共 46 条

[31] TRIETHYLENEDIAMINE .3. 2]-]1 PHASE-TRANSITION [J].