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Crystal and molecular structure of 2‐aminopyridinium‐ 4‐hydroxybenzenosulfonate—IR and Raman spectra, DFT calculations and physicochemical properties
Author(s) -
Lorenc J.,
Bryndal I.,
Marchewka M.,
Sasiadek W.,
Lis T.,
Hanuza J.
Publication year - 2008
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1866
Subject(s) - raman spectroscopy , chemistry , pyridinium , density functional theory , hydrogen bond , intermolecular force , crystallography , crystal structure , differential scanning calorimetry , crystal (programming language) , infrared spectroscopy , single crystal , molecule , computational chemistry , organic chemistry , programming language , physics , computer science , optics , thermodynamics
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 NHċċċO 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.