Structure of 2,3-dicarboxy-1-methylpyridinium chloride studied by X-ray diffraction, DFT calculation, NMR, FTIR and Raman spectra

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• 作者：P. Barczy艅ski ; M. Szafran ; ^{szafran@amu.edu.pl} ; M. Ratajczak-Sitarz ; 艁. Nowaczyk ; Z. Dega-Szafran ; A. Katrusiak
• 关键词：2 ; 3-Dicarboxy-1-methylpyridinium chloride ; X-ray diffraction ; B3LYP calculations ; FTIR and NMR spectra ; Hydrogen bonds ; Electrostatic interactions
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：27 June, 2012
• 卷：1018
• 期：Complete
• 页码：21-27
• 文件大小：660 K

摘要

The structure of 2,3-dicarboxy-1-methylpyridinium chloride (1) has been studied by X-ray diffraction, DFT calculations, NMR, FTIR and Raman spectra. The crystals are monoclinic, space group P2₁/c. Chloride anion links two 2,3-dicarboxy-1-methylpyridinium cations into infinite zigzag chains down the [0 0 1] direction by the OH鈰疌l^{鈭?/sup>鈰疕O hydrogen bonds of 2.970(2) and 3.011(2) 脜. Hydrogen bond lengths in single molecules (2-4) optimized by the B3LYP/6-311++G(d,p) approach depend on the environment and intramolecular O路H路O hydrogen bond. Linear correlations between the experimental 13C and 1H chemical shifts (未_exp) of the investigated compound in DMSO-d₆ and the GIAO/B3LYP/6-311++G(d.p) magnetic isotropic shielding constants (蟽_calc) calculated using the screening solvation model (COSMO), 未_exp = a + b 蟽_calc, are reported. The FTIR spectrum of the solid compound is consistent with the X-ray structure. The deformation in-plane and out-of-plane OH vibrations, both in FTIR and second-derivative (d2) spectra, appear as two bands consistent with the OH鈰疌l鈭?/sup>鈰疕O arrangement.}