DABCO mono-betaine hydrate studied by X-ray diffraction, DFT calculations and spectroscopic methods

✍ Scribed by P. Barczyński; Z. Dega-Szafran; A. Katrusiak; W. Perdoch; M. Szafran

• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 562 KB
• Volume: 933
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2009.05.050

✦ Synopsis

A new DABCO mono-betaine (1-carboxymethyl-1,4-diazabicyclo[2.2.2]octane inner salt) has been synthesized. It crystallizes as monohydrate in orthorhombic space group Pmn2 1 . The DABCO mono-betaine and water molecules are located on a mirror plane. The water molecules link DABCO mono-betaine into linear chains through the H-O-HÁ Á ÁOOC and H-O-HÁ Á ÁN hydrogen bonds of 2.709(2) and 2.875(2) Å. The structure of the title compound optimized at B3LYP/6-31G(d,p) level of theory is consistent with X-ray diffraction. The absorption bands in the FTIR spectrum have been assigned. The calculated magnetic isotropic shielding tensors confirm the assignments of the 13 C NMR resonance signals.