chlorine | 30680-79-6

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 均相卤素
• 英文名称: chlorine
• CAS: 30680-79-6
• 化学式: Cl₂
• 分子量: 70.0
• InChiKey: KZBUYRJDOAKODT-ZCWHFVSRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  chlorine 、 氧化亚氮 以 neat (no solvent) 为溶剂， 生成 nitrosyl chloride
  参考文献：
  名称：

  ON35Cl ν1、ν2 和 ν3 基本原理的高分辨率红外光谱

  摘要：

  摘要 用傅立叶变换干涉仪以 0.004 cm -1 的切趾分辨率记录了亚硝酰氯 ON 35 Cl 的 ν 1 、ν 2 和 ν 3 基本原理。这些数据与先前的地面振动状态的微波数据一起进行了分析，以产生 (100)、(010) 和 (001) 振动状态的改进分子参数。主要结果（以 cm -1 为单位）是： v 1 = 1 v 2 = 1 v 3 = 1 A 2.892513(18) 2.941109(9) 2.931514(12) B 0.1922820(7) 0.1906560.17(804) C 0.1800373(7) 0.1783946(8) 0.1784287(8) ν i 1799.7316(2) 595.8518(2) 331.9707(2) 此外，已经获得了这些正常模式的每个离心畸变常数的数值。

  DOI：

  10.1016/0022-2852(88)90062-8
• 作为产物：
  描述：

  氯化钠-35cl 在 KMnO₄ 、 H₂SO₄ 作用下， 以 not given 为溶剂， 生成 chlorine
  参考文献：
  名称：

  Continuum resonance Raman scattering in 127I79Br and 35Cl2. Experimental verification of the reflection principle

  摘要：

  It is shown that the excitation profiles of the various Stokes vibrational transitions show the same nodal structure as the initial wavefunctions of the continuum resonance Raman scattering process and hence indicate a reflection principle derived earlier theoretically by others. Continuum resonance Raman excitation profiles of distinct vibrational fundamental and hot band transitions of the isotopically pure molecules (IBr)-I-127-Br-79 and Cl-35(2) in the gas phase have been measured and compared with those calculated by means of time-dependent quantum theory.

  DOI：

  10.1016/0009-2614(95)00804-d
• 作为试剂：
  描述：

  二氟乙酸 在 chlorine 作用下， 反应 6.0h， 以66%的产率得到
  参考文献：
  名称：

  Microscale preparation of isotopically enriched CF235Cl37Cl

  摘要：

  Isotopically enriched (CF2ClCl)-Cl-35-Cl-37 (similar to 94% isotopic purity) has been synthesised by a three-step reaction. CHF2CO2H, Cl-35(2) (99% isotopic purity) and Cl-37(2) (95% isotopic purity) have been used as reactants. intermediate products (CF2ClCO2H)-Cl-35 and (CF2ClCO2Ag)-Cl-35 have been obtained. The yield of spectroscopically pure (CF2ClCl)-Cl-35-Cl-37, With respect to CHF2CO2H, is ca. 18%. Isotopic enrichment of (CF2ClCl)-Cl-35-Cl-37 has been checked employing the splitting of chlorine isotopes observed in the gas-phase infrared spectrum for the nu(6) band region. The preparation has been improved to 1 mmol scale, obtaining a sample suitable for infrared measurements.The selective process is a general method to synthesise alternatively the three isotopic species (CF2ClCl)-Cl-35-Cl-37, (CF2Cl2)-Cl-35 and (CF2Cl2)-Cl-37. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-1139(98)00342-x

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.2, 6.2.1.6.4.2, page 117 - 172
  作者：

  DOI：——

  日期：——
• Far-infrared spectra and ab initio calculations of nitrosyl chloride
  作者：J.R. Durig、T.J. Geyer、Young Hae Kim、V.F. Kalasinsky、J.K. McDonald

  DOI：10.1016/0022-2860(91)80151-s

  日期：1991.4

  The far-infrared spectra of (ON35Cl)-Cl-35 and (ON37Cl)-Cl-37 were recorded from 20 to 100 cm-1 at a resolution of 0.004 cm-1. Thirteen pure rotational Q branches were assigned for each molecule in the ground vibrational state from which the rotational constants A and the distortion constants DELTA-K and phi-K were obtained utilizing previously reported values of the constants B and C from microwave studies. Rotational Q branches were also observed for both molecules in two vibrationally excited states. Ab initio calculations up to those using fourth-order perturbation (MP4) with configuration interaction utilizing the 6-31G* basis set were carried out. Optimized geometries obtained at this level are compared with those obtained with smaller basis sets without configuration interaction and with the experimentally determined values. Force constants were calculated which are compared with the values previously reported. The potential energy distributions and quartic distortion constants were obtained at all levels of ab initio calculations up to MP2/6-31G*.
• Origin of the fine structure in the vibrational spectrum of [Pt(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>][Pt(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cl</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>](<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ClO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: Vibrational localization in a quasi-one-dimensional system
  作者：S. P. Love、L. A. Worl、R. J. Donohoe、S. C. Huckett、B. I. Swanson

  DOI：10.1103/physrevb.46.813

  日期：——

  The complex fine structure in the Raman spectrum of the quasi-one-dimensional solid [Pt(C2H8N2)2][Pt(C2H8N2)2Cl2](ClO4)4 is shown, through studies of isotopically enriched materials and lattice-dynamics calculations, to originate from vibrational modes strongly localized by the positional disorder of the two naturally occurring Cl isotopes, making this an elegant example of a real material displaying vibrational localization in one dimension. The modes responsible for the observed features reside on short chain segments defined by a few statistically favored sequences of isotopes.
• Schwingungsspektren und harmonische Kraftfelder von CF3SCl und SCl2
  作者：D. Bielefeldt、H. Willner

  DOI：10.1016/0584-8539(80)80178-4

  日期：1980.1
• Molecular beam-laser spectroscopy of the neon-chlorine (NeCl2) van der Waals molecule
  作者：Dwight D. Evard、Fritz. Thommen、Joseph I. Cline、Kenneth C. Janda

  DOI：10.1021/j100294a014

  日期：1987.5