cadmium citrate | 4804-98-2

• 英文名称: cadmium citrate
• 英文别名: citric acid ; cadmium citrate；Citronensaeure; Cadmiumcitrat；cadmium(2+);2-hydroxypropane-1,2,3-tricarboxylate
• CAS: 4804-98-2；49707-39-3；98789-68-5
• 化学式: 2C₆H₅O₇*3Cd
• 分子量: 715.433
• InChiKey: ZLXUHSFSLJPWDN-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -5.26
• 重原子数：
  14.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  140.62
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  镉 、 2-羟基丙烷-1,2,3-三羧酸根 以 水 为溶剂， 生成 cadmium citrate
  参考文献：
  名称：

  Ghandour, Mahmoud A.; Mansour, Hesham; Abu El-Wafa, Moustafa H. M., Journal of the Indian Chemical Society, 1988, vol. 65, p. 716 - 718

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Cd: SVol., 13.2, page 649 - 659
  作者：

  DOI：——

  日期：——
• Ghandour, Mahmoud A.; Mansour, Hesham; Abu El-Wafa, Moustafa H. M., Journal of the Indian Chemical Society, 1988, vol. 65, p. 713 - 716
  作者：Ghandour, Mahmoud A.、Mansour, Hesham、Abu El-Wafa, Moustafa H. M.、Khodary, Mahmoud

  DOI：——

  日期：——
• Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution
  作者：Alexandre C. Bertoli、Ruy Carvalho、Matheus P. Freitas、Teodorico C. Ramalho、Daiana T. Mancini、Maria C. Oliveira、Amarílis de Varennes、Ana Dias

  DOI：10.1016/j.saa.2014.08.053

  日期：2015.2

  The combined use of ESI-MS, FTIR-ATR and theoretical calculations for the determination of metal-citrate (metal = Cd and Pb) structures are reported. Mass spectrometry allowed to determine the stoichiometry 1:1 and 2:1 of the complexes, corroborating the theoretical calculations. The species found in the ratio 2:1 had their molecular structures readjusted, since the deprotonation of citric acid differed from what was simulated. The calculations of thermodynamic stability (Aleq.)) for the complexes obtained by B3LYP/ LANL2DZ were more exoenergetic than those found by PM6. However, for both methods, the stability of the complexes follows a trend, that is, the lowest-energy isomers in PM6 are also the most stable in B3LYP/LANL2DZ. The infrared analysis suggested that carboxyl groups are complexation sites and hydrogen bonds can help in the stability of the complexes. The vibrational frequencies in B3LYP/LANL2DZ had a good correlation with the experimental infrared results. (c) 2014 Elsevier B.V. All rights reserved.
• Eine gewichtsanalytische Schnellmethode zur Bestimmung des Cadmiums als Oxalat
  作者：J. Dick

  DOI：10.1007/bf01364636

  日期：1929.11