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Bis(tyrammonium) sulfate dihydrate: Crystal structure, solid-state IR-spectroscopic and theoretical characterization
- Source :
-
Journal of Molecular Structure . Oct2008, Vol. 888 Issue 1-3, p138-144. 7p. - Publication Year :
- 2008
-
Abstract
- Abstract: The title compound was synthesized and characterized by single crystal X-ray diffraction and solid-state polarized IR-spectroscopy of oriented colloids in a nematic host. The compound crystallizes in the monoclinic space group P21/c and its structure consists of a 3D supramolecular network of tyrammonium cations, water and sulfate anions directed by intermolecular hydrogen bonding interactions. Two non-equivalent tyrammonium cations are observed with pseudo T and T trans configurations, respectively. The vibrational characteristics of the non-equivalent molecules are assigned using solid-state polarized IR-spectroscopy. The structural and spectroscopic data are compared with theoretical calculations at the MP2/6-31++G∗ level of theory and basis set using the tyrammonium cation heptahydrate as a model system. [Copyright &y& Elsevier]
- Subjects :
- *SULFATES
*X-ray diffraction
*INFRARED spectroscopy
*HYDROGEN bonding
Subjects
Details
- Language :
- English
- ISSN :
- 00222860
- Volume :
- 888
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure
- Publication Type :
- Academic Journal
- Accession number :
- 34535282
- Full Text :
- https://doi.org/10.1016/j.molstruc.2007.11.058