3,4-dicarboxy-1-methylpyridinium iodide | 1187639-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3,4-dicarboxy-1-methylpyridinium iodide
• CAS: 1187639-63-9
• 化学式: C₈H₈NO₄*I
• 分子量: 309.06
• InChiKey: AFBXLECVMFZSFJ-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  3,4-dicarboxy-1-methylpyridinium iodide 在 propylene oxide 作用下， 以 水 为溶剂， 反应 72.0h， 以54%的产率得到3,4-dicarboxy-1-methyl-pyridinium betaine
  参考文献：
  名称：

  Structure of 3,4-dicarboxy-1-methylpyridinium inner salt studied by X-ray diffraction, DFT calculations, FTIR, Raman and NMR spectra

  摘要：

  The structure of 3,4-dicarboxy-1-methylpyridinium inner salt (34DCMP) has been studied by X-ray diffraction, DFT calculations, FTIR, Raman and NMR spectra. The crystals are monoclinic, space group P2(1)/c. The molecules are linked by a short intermolecular and asymmetric O-H center dot center dot center dot O hydrogen bonds of 2.459(7) angstrom between 4-carboxyl and 3-carboxylate groups of neighboring molecules into infinite chains along the crystal direction [0 1 0]. The hydrogen bonds in molecules optimized by the B3LYP/6-311G(d.p) approach in dimer (2) and trimer (3) are longer than in the crystal, but in monomers (4a-4b) they are shorter. The FTIR spectrum of 34DCMP is dominated by a broad and intense absorption in the 1500-400 cm(-1) region. This broad absorption, absent in the Raman spectrum, is assigned to the v(as)(OHO) and gamma(OHO) vibrations of the short hydrogen bonds. Linear correlations, delta(exp) = a + b sigma(calc), between the experimental (1)H and (13)C NMR chemical shifts (delta(exp)) of 34DCMP in D(2)O and the calculated magnetic isotropic shielding constants (sigma(calc)) for optimized molecules (4-5) are reported. (c) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.03.021