1-methylquinolinium-3-carboxylate | 93125-15-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 1-methylquinolinium-3-carboxylate
• 英文别名: 3QB
• CAS: 93125-15-6
• 化学式: C₁₁H₉NO₂
• 分子量: 187.198
• InChiKey: YPBVDFGNASTEST-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  1-methylquinolinium-3-carboxylate 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 (3QB)2*HCl
  参考文献：
  名称：

  Barczynski; Szafran, Polish Journal of Chemistry, 2009, vol. 83, # 5, p. 1061 - 1074

  摘要：

  DOI：

文献信息

• Orientations of water molecule and hydronium ion in 1-methylquinolinium-3-carboxy chloride monohydrate studied by X-ray diffraction, DFT calculations, NMR, FTIR and Raman spectra
  作者：P. Barczyński、A. Katrusiak、J. Koput、Z. Dega-Szafran、M. Szafran

  DOI：10.1016/j.molstruc.2008.07.022

  日期：2009.1

  The structure of 1-methylquinolinium-3-carboxy chloride monohydrate, 3QBWHCl, has been studied by X-ray diffraction, B3LYP/6-31G(d,p) calculations, NMR, FTIR and Raman spectra. The crystals are triclinic, space group P1. The unit cell comprises six symmetry-independent complexes denoted by letters A-F. Each of those 1-methylquinolinium-3-carboxylate is hydrogen-bonded to a water Molecule (in four complexes) or a hydronium ion (in two complexes), O-H center dot center dot center dot O(W) = 2.556-2.585 angstrom. The water molecules and hydronium ions are hydrogen bonded to two Cl anions, O(W)-H center dot center dot center dot Cl = 3.093-3.119 angstrom. The Cl- anions and water Molecules additionally interact electrostatically with the positively charged nitrogen atom, N+center dot center dot center dot Cl = 3.375-3.394 angstrom, N+center dot center dot center dot O(W) = 4.027-4.081 angstrom. Structures of eight most stable complexes (G-N) have been optimized by the B3LYP/6-31G(d,p) level of theory and the results have been compared with the X-ray data. Linear correlations between the experimental H-1 and C-13 NMR chemical shifts (delta(exp)) of 3QBHCl in D2O and DMSO-d(6), and the GIAO/B3LYP/6-31G(d,p) calculated magnetic isotropic shielding tensors using the screening salvation model (COSMO), delta(exp) = a + b sigma(calc), are reported. The probable assignments of the anharmonic experimental solid state vibrational frequencies of anhydrous complexes L (3QBHCl and 3QBDCl) based on the calculated B3LYP/6-31G(d,p) harmonic frequencies have been proposed. (C) 2008 Elsevier B.V. All rights reserved.