苯乙酸（铯盐） | 19851-14-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯乙酸（铯盐）
• 英文名称: cesium phenylacetate
• 英文别名: Cesium;2-phenylacetate；cesium;2-phenylacetate
• CAS: 19851-14-0
• 化学式: C₈H₇O₂*Cs
• 分子量: 268.048
• InChiKey: KVCINKSDXOGUTM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.02
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯乙酸 、 cesium hydroxide 以 水 为溶剂， 生成 苯乙酸（铯盐）
  参考文献：
  名称：

  Spectroscopic and theoretical study on alkali metal phenylacetates

  摘要：

  The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of phenylacetic acid was studied. The FT-IR, FT-Raman and H-1 and C-13 NMR spectra were recorded for studied compounds. Characteristic shifts in IR and NMR spectra along alkali metal phenylacetates were observed. Good correlations between the wavenumbers of the vibrational bands in the IR spectra of phenylacetates and some alkali metal parameters such as ionic potential, electronegativity, inverse of atomic mass, atomic radius and ionization energy were found. The density functional hybrid method B3LYP with 6-311++G** basis set was used to calculate optimized geometrical structures of studied compounds. Aromaticity indices, atomic charges, dipole moments and energies were calculated as well as the wavenumbers and intensities of IR spectra and chemical shifts in NMR spectra. The theoretical parameters were compared to experimental characteristic of alkali metal phenylacetates. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.12.019

文献信息

• Spectroscopic and theoretical study on alkali metal phenylacetates
  作者：E. Regulska、R. Świsłocka、M. Samsonowicz、W. Lewandowski

  DOI：10.1016/j.molstruc.2012.12.019

  日期：2013.7

  The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of phenylacetic acid was studied. The FT-IR, FT-Raman and H-1 and C-13 NMR spectra were recorded for studied compounds. Characteristic shifts in IR and NMR spectra along alkali metal phenylacetates were observed. Good correlations between the wavenumbers of the vibrational bands in the IR spectra of phenylacetates and some alkali metal parameters such as ionic potential, electronegativity, inverse of atomic mass, atomic radius and ionization energy were found. The density functional hybrid method B3LYP with 6-311++G** basis set was used to calculate optimized geometrical structures of studied compounds. Aromaticity indices, atomic charges, dipole moments and energies were calculated as well as the wavenumbers and intensities of IR spectra and chemical shifts in NMR spectra. The theoretical parameters were compared to experimental characteristic of alkali metal phenylacetates. (c) 2012 Elsevier B.V. All rights reserved.