chromium monochloride | 49681-65-4

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属盐
• 英文名称: chromium monochloride
• 英文别名: chromium chloride
• CAS: 49681-65-4
• 化学式: ClCr
• 分子量: 87.449
• InChiKey: UXXVKDDXBCOQHG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.69
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  chromium monochloride 以 neat (no solvent, gas phase) 为溶剂， 生成 铬 、 无水氯化铬(Ⅱ)
  参考文献：
  名称：

  Milushin, M. I.; Gorokhov, L. N., Russian Journal of Physical Chemistry, 1988, vol. 62, # 3, p. 387 - 388

  摘要：

  DOI：
• 作为产物：
  描述：

  铬 、 三氯化铬 以 neat (no solvent) 为溶剂， 生成 chromium monochloride
  参考文献：
  名称：

  CrF 和 CrCl 的光谱学和 MRCI 计算

  摘要：

  CrCl 自由基的 B 6Π–X 6Σ+ 能带系统已使用 FTS 技术在 6900–11 700 cm-1 区域内以 0.025 cm-1 的分辨率记录在热发射中。对该系统的 (0,0) 波段进行了分析。B 6Π 状态的旋转常数为 B0=0.1615 cm-1，自旋轨道参数为 A0=51 cm-1。已经获得了 X 6Σ+ 基态的 γ 和 λ 参数的改进值。已对 CrF 和 CrCl 进行了 MRCI 计算，并与实验和 DFT 计算进行了比较 [Bencheikh et al., J. Chem. 物理。106, 6231 (1997)]。CrF 的计算为解释在 31 700 cm-1 观察到的状态的荧光激发和分散荧光光谱提供了有价值的帮助。这个状态现在被指定为 D 6Π。分散荧光光谱中的许多跃迁被认为涉及迄今为止未知的C 6Δ 状态。自旋轨道配置相互作用 (SO-CI) 计算...

  DOI：

  10.1063/1.1367395

文献信息

• Electronic properties of CrF and CrCl in the X 6Σ+ state: Observation of the halogen hyperfine structure by Fourier transform microwave spectroscopy
  作者：Kaoru Katoh、Toshiaki Okabayashi、Mitsutoshi Tanimoto、Yoshihiro Sumiyoshi、Yasuki Endo

  DOI：10.1063/1.1691021

  日期：2004.5

  6Sigma+ state were observed by employing a Fourier transform microwave spectrometer. The CrF and CrCl radicals were generated by the reaction of laser-ablated Cr with F2 and Cl2, respectively, diluted in Ar. A chromium rod made of chromium powder pasted with epoxy resin was ablated by a Nd:YAG laser. Rotational transitions were measured in the region between 8 and 26 GHz. Several hyperfine constants

  通过使用傅立叶变换微波光谱仪观察到X 6Sigma +态的CrF和CrCl自由基的旋转光谱。CrF和CrCl自由基是通过激光烧蚀的Cr与分别稀释在Ar中的F2和Cl2的反应生成的。用Nd：YAG激光烧蚀由铬粉制成的铬棒，该铬棒上涂有环氧树脂。在8至26 GHz之间的区域中测量了旋转跃迁。通过最小二乘分析确定了由于卤素原子核而产生的几个超精细常数。CrF和CrCl的电子性质是由它们的超精细常数得出的，并与其他3d过渡金属单卤化物（TiF，MnF，FeF，CoF，NiF和FeCl）的电子性质进行了比较。
• Microwave spectrum of FeCl radical in the electronic ground 6Δi state
  作者：Mitsutoshi Tanimoto、Shuji Saito、Toshiaki Okabayashi

  DOI：10.1016/0009-2614(95)00705-9

  日期：1995.8

  The rotational spectrum of the FeCl radical in the electronic ground state was observed by using a source-modulated millimeter-wave spectrometer. This species was produced in a free-space cell by glow-discharging a mixture of helium and aluminum trichloride vapor. Iron atoms were extracted during the discharge from the stainless-steel electrodes in the cell. The spectrum was observed for the two lowest-lying

  通过使用源调制毫米波光谱仪观察电子基态的FeCl自由基的旋转光谱。该物种是通过将氦气和三氯化铝蒸气的混合物辉光放电而在自由空间电池中产生的。在放电过程中，铁原子从电解池中的不锈钢电极中析出。观察到了六重Δ倒立状态的两个最低自旋分量的光谱。旋转和离心变形常数由与每个自旋子状态的线频率的最小二乘拟合确定。
• The low-lying electronic states of CrF and CrCl: Analysis of the A 6Σ+→X 6Σ+ system of CrCl
  作者：M. Bencheikh、R. Koivisto、O. Launila、J. P. Flament

  DOI：10.1063/1.473640

  日期：1997.4.15

  A high-resolution near infrared spectrum of the CrCl radical has been recorded in thermal emission with Fourier transform techniques in the interval from 6 900 cm−1 to 11 500 cm−1. Two dominating band systems have been found in this region; (1) The A 6Σ+→X 6Σ+ system, analyzed in the present work, consisting of the (0,0), (0,1), (1,0), (2,0), and (3,0) bands, the (0,0) band being located at around 9450 cm−1; (2) the B 6Π→X 6Σ+ system, with a band interpreted as (0,0), located between 8700 cm−1 and 9000 cm−1, overlapping the (0,1) band of the A 6Σ→X 6Σ+ system. A rotational analysis of the A 6Σ+→X 6Σ+ system has been carried out, and the following principal parameters (cm−1) have been derived: X 6Σ+: ωe=396.6621, Be=0.167 587 3, De=1.1835⋅10−7; A 6Σ+: ωe=379.39, Be=0.156 51. Local perturbations in the A 6Σ+ (v=0,1) levels have been attributed to interactions with the B 6Π (v=1,2) levels. In the present work, we have constrained the investigations on the B 6Π→X 6Σ+ system to the verification that the lower state is indeed X 6Σ+. This verification has been achieved through successful matchings of branches in that system to known combination differences of X 6Σ+. The assignment of the upper state as B 6Π is based on the characteristic appearance of the band. Ligand field and density functional calculations have been performed on CrF and CrCl. The results from these calculations indicate that the approximate structure of the B 6Π and 1 6Δ excited states of CrF and CrCl is Cr+[3d44s(6D)]X−, while for the X 6Σ+ ground state in both molecules it is Cr+[3d44s(6D)∼3d5(6S)]X−. A combined DFT/LFT treatment has been carried out on the Cr+ 3d5and 3d44s configurations of both molecules in order to calculate the location of the A 6Σ+ state and of a number of low-lying states in the quartet manifold.