water | 358616-29-2

• 分子结构分类: 有机化合物
• 英文名称: water
• 英文别名: Water Hydrogen Oxygen
• CAS: 358616-29-2
• 化学式: HO*H₂O
• 分子量: 35.0226
• InChiKey: QQMRZJXDLXPUKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.0
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  61.5
• 氢给体数：
  1.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  水 在 Ar 作用下， 以 gaseous matrix 为溶剂， 生成 water
  参考文献：
  名称：

  Infrared Measurements and Calculations on H₂O·HO

  摘要：

  We have measured the infrared spectrum of H2O.HO in argon matrices at 11.5 +/- 0.5 K. We have also calculated the vibrational frequencies and intensities of the H2O.HO complex. As a result of these measurements and calculations, we have assigned a previously unassigned absorption band at 3442.1 cm-1 to the OH stretch in the radical complexed to the water molecule. This absorption originates from a complex that is situated in a different site within the argon matrix to those absorptions already assigned to this vibration at 3452.2 and 3428.0 cm-1. We observe a decrease in intensity of the OH radical stretching vibration of the H2O.HO complex upon isotopic substitution of D for H that agrees well with our calculations.

  DOI：

  10.1021/ja034388k

文献信息

• Experimental and Theoretical Characterization of H₂OOO⁺
  作者：Mingfei Zhou、Aihua Zeng、Yun Wang、Qingyu Kong、Zhi-Xiang Wang、Paul van Rague Schleyer

  DOI：10.1021/ja037125z

  日期：2003.9.1

  This report presents the preparation and characterization of H2OOO+, an important intermediate in water-oxygen chemistry. The H2OOO+ cation was produced by co-deposition of H2O/Ar with radio frequency discharged O2/Ar at 4 K and was identified by four fundamental infrared absorptions. Quantum chemical calculations indicate a doublet ground state with a H2O-O2 hemi-bonded Cs structure.
• Rotational Spectrum and Hydrogen Bonding of the H₂O−HO Radical Complex
  作者：Yasuhiro Ohshima、Kazuya Sato、Yoshihiro Sumiyoshi、Yasuki Endo

  DOI：10.1021/ja0442973

  日期：2005.2.1

  The first spectroscopic identification of the H2O-HO radical complex in the gas phase has been conducted by utilizing pulsed-discharge nozzle Fourier transform microwave spectroscopy. R-branch transitions in the Ka = 0 manifold appeared as in Hund's case (b), but extraordinarily large spin doubling implies a strong spin-orbit coupling between the electronic ground and low-lying excited states that correlate to the degenerate 2Pi state in free OH. The geometry of the complex is of C2v symmetry as a zero-point vibrational average, in which the OH radical acts as a proton donor to water. Precisely determined hyperfine coupling constants associated with hydrogen nuclei indicate a substantial rearrangement in unpaired electron distribution: there exists small but nonzero spin density on the H atoms in water.