Details

Autor(en) / Beteiligte

• Barczyński, P.
• Dega-Szafran, Z.
• Katrusiak, A.
• Szafran, M.

Titel

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

Ist Teil von

• Journal of molecular structure, 2011-07, Vol.998 (1), p.240-245

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2011

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals Complete

Beschreibungen/Notizen

• ► X-ray, FTIR of 1,4-diazoniumbicyclo[2.2.2]octane bis(hydrogen squarate) monohydrate. ► The hydrogen squarate anions form hydrogen-bonded α-chain. ► The chains are linked by water molecules into ribbons. ► DABCO dication interacts by N H⋅O trifurcated hydrogen bonds with HSQ − anion and water. ► Bands due to γC C vibrations of HSQ − interrupt the broad absorption in FTIR spectrum. 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 (α-chain) by two short O H⋯O hydrogen bonds of 2.485(2) and 2.509(2) Å, 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⋯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 ν(OHO) and γ(OHO) vibrations. The second derivative spectrum distinguishes the νC O and γC C modes assigned to the π-delocalized squaric acid ring.