Na(water)(1+) | 51518-11-7

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• 英文名称: Na(water)(1+)
• 英文别名: sodium;hydrate
• CAS: 51518-11-7
• 化学式: H₂NaO
• 分子量: 41.005
• InChiKey: HEMHJVSKTPXQMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.82
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Na(water)(1+) 在 CH₃COOH 作用下， 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  Kinetics and mechanism studies of switching and association reactions involving Na⁺–ligand complexes

  摘要：

  The kinetics and mechanisms of the reactions of Na+⋅(X)n=0–3, X=water, ammonia, and methanol with CH3CN, CH3COCH3, CH3CHO, CH3COOH, CH3COOCH3, NH3, CH3OH, and CH3–O–C2H4–O–CH3(DMOE) were studied at ambient temperature under different pressures. All of the switching (substitution) reactions proceed at near-collision rate and show little dependence on the flow tube pressure, the nature and size of the ligand, or the type of core ions. Interestingly, all of the measured rate constants agree well with predictions based on the parametrized trajectory calculations of Su and Chesnavich [J. Chem. Phys. 76, 5183 (1982)]. The reactions of the bare sodium ion with all neutrals proceed via a three-body association mechanism and the measured rate constants cover a large range from a slow association reaction with NH3, to a near-collision rate with DMOE. The lifetimes and the dissociation rate constants of the intermediate complexes deduced using the parametrized trajectory results, combined with the experimentally determined rates, compare fairly well with predictions based on RRKM theory. The calculations also account for the large isotope effect observed for the clustering of ND3 and NH3 to Na+.

  DOI：

  10.1063/1.459021

文献信息

• Kinetics and mechanism studies of switching and association reactions involving Na⁺–ligand complexes
  作者：X. Yang、A. W. Castleman

  DOI：10.1063/1.459021

  日期：1990.8.15

  The kinetics and mechanisms of the reactions of Na+⋅(X)n=0–3, X=water, ammonia, and methanol with CH3CN, CH3COCH3, CH3CHO, CH3COOH, CH3COOCH3, NH3, CH3OH, and CH3–O–C2H4–O–CH3(DMOE) were studied at ambient temperature under different pressures. All of the switching (substitution) reactions proceed at near-collision rate and show little dependence on the flow tube pressure, the nature and size of the ligand, or the type of core ions. Interestingly, all of the measured rate constants agree well with predictions based on the parametrized trajectory calculations of Su and Chesnavich [J. Chem. Phys. 76, 5183 (1982)]. The reactions of the bare sodium ion with all neutrals proceed via a three-body association mechanism and the measured rate constants cover a large range from a slow association reaction with NH3, to a near-collision rate with DMOE. The lifetimes and the dissociation rate constants of the intermediate complexes deduced using the parametrized trajectory results, combined with the experimentally determined rates, compare fairly well with predictions based on RRKM theory. The calculations also account for the large isotope effect observed for the clustering of ND3 and NH3 to Na+.