Crystal and molecular structure of 2-aminopyridinium- 4-hydroxybenzenosulfonate—IR and Raman spectra, DFT calculations and physicochemical properties

Autor:	Jerzy Hanuza, J. Lorenc, W. Sa̧siadek, Iwona Bryndal, Tadeusz Lis, M. Marchewka
Rok vydání:	2008
Předmět:	Chemistry Intermolecular force Supramolecular chemistry Crystal symbols.namesake Crystallography chemistry.chemical_compound symbols Molecule General Materials Science Density functional theory Pyridinium Raman spectroscopy Single crystal Spectroscopy
Zdroj:	Journal of Raman Spectroscopy. 39:569-581
ISSN:	1097-4555 0377-0486
DOI:	10.1002/jrs.1866
Popis:	A new organic–organic salt, 2-aminopyridinium-4-hydroxybenzenosulfonate, has been synthesised and characterised by means of FT-IR and FT-Raman spectroscopies, differential scanning calorimetry (DSC) and single crystal X-ray crystallography. Its vibrational spectra have been discussed on the basis of quantum chemical density functional theory (DFT) calculations using the B3LYP/6-31G(d,p) approach. The role of the intermolecular interactions in this crystal is analysed. The N–H ··· O interactions between the hydrogen atoms of the pyridinium cation and oxygen atoms of hydroxybenzenosulfonate anion built the supramolecular arrangement in three-dimensional space. Copyright  2008 John Wiley & Sons, Ltd.
Databáze:	OpenAIRE
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