bromine | 29120-28-3

• 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: bromine
• CAS: 29120-28-3
• 化学式: Br₂
• 分子量: 158.0
• InChiKey: GDTBXPJZTBHREO-BHBJOZJASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 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：

  nitric oxide 、 bromine 以 neat (no solvent) 为溶剂， 生成 nitrosyl-(18)O, (14)N bromide-(79)Br
  参考文献：
  名称：

  79Br14N18O 的高分辨率傅里叶变换红外光谱：ν1 波段分析

  摘要：

  摘要 分析了亚硝酰溴的 79 Br 14 N 18 O 同位素物种 ν 1 基带的第一个高分辨率傅里叶变换红外光谱，位于 1751.29495(2) cm -1 处。使用 Watson 型 A 约简哈密顿量，已经进行了对振动跃迁的研究。已经导出了 ν 1 =1 和振动基态的旋转常数、四次和六次离心畸变项。在这项工作中获得的基态参数已与文献中可用的经验改进的 MRCI（多参考配置相互作用）力场确定的相应常数进行了比较。

  DOI：

  10.1016/j.molstruc.2004.11.091
• 作为产物：
  描述：

  在 KMnO₄ 作用下， 以 硫酸 为溶剂， 生成 bromine
  参考文献：
  名称：

  79Br14N18O 的高分辨率傅里叶变换红外光谱：ν1 波段分析

  摘要：

  摘要 分析了亚硝酰溴的 79 Br 14 N 18 O 同位素物种 ν 1 基带的第一个高分辨率傅里叶变换红外光谱，位于 1751.29495(2) cm -1 处。使用 Watson 型 A 约简哈密顿量，已经进行了对振动跃迁的研究。已经导出了 ν 1 =1 和振动基态的旋转常数、四次和六次离心畸变项。在这项工作中获得的基态参数已与文献中可用的经验改进的 MRCI（多参考配置相互作用）力场确定的相应常数进行了比较。

  DOI：

  10.1016/j.molstruc.2004.11.091
• 作为试剂：
  描述：

  氟乙酸银 在 bromine 作用下， 反应 1.0h， 生成 [79-Br]bromofluoromethane
  参考文献：
  名称：

  The vibrational spectra and normal coordinates analysis of bromofluoromethane, CH 2 BrF

  摘要：

  The infrared gas-phase spectra of bromofluoromethane (CH2BrF) have been studied in the region below 6200 cm(-1) under conditions of medium resolution. All the fundamentals and many overtones, combination and hot bands have been assigned leading to an almost complete set of anharmonicity constants. Rotational analyses have been performed on the observed Q-branch features of over 10 bands. Enriched Br-79 and Br-81 samples were also employed to confirm vibrational assignment and supply further data. Analyses of Fermi resonance are made. The molecular structure was calculated ab initio at the Hartree-Fock (HF), the second-order Moller-Plesset (MP2) and the density functional theory (DFT) level with the 6-311++G(3df, 2pd) basis set. The ab initio force constants obtained from the vibrational analysis at B3LYP/6-311++G(3df, 2pd) level of theory were employed to fit the experimental data and an optimal harmonic force field was obtained for the CH2BrF molecule. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(99)00251-3

文献信息

• Relative efficiency of²⁰⁰Hg ⁷⁹Br, Hg ⁷⁹Br, and HgBr electric discharge lasers
  作者：F. E. Hanson、H. Rieger、D. B. Cavanaugh

  DOI：10.1063/1.94464

  日期：1983.10

  spectra and relative efficiency of 200Hg 79Br, Hg 79Br, and HgBr in a small UV preionized electric discharge laser have been measured. There is a similar improvement in laser energy for both isotopic samples compared to the natural abundance mixture which can be attributed to a narrower gain spectrum and consequent higher peak gain. At the highest output measured, the increase in laser energy was about

  已经在小型紫外预电离放电激光器中测量了 200Hg 79Br、Hg 79Br 和 HgBr 的光谱和相对效率。与天然丰度混合物相比，两种同位素样品的激光能量都有相似的改进，这可归因于更窄的增益谱和更高的峰值增益。在测量的最高输出时，激光能量增加了约 25%。我们估计这是由于小信号增益增加了大约 15%。
• Effect of guest-host interaction on spectra and relaxation dynamics of matrix-isolated Br2 B3Π0+ u, A3Π1u, and A′3Π2u
  作者：Jürgen Langen、K.-P. Lodemann、Ulrich Schurath

  DOI：10.1016/0301-0104(87)85108-x

  日期：1987.3

  matrix effects could be qualitatively reproduced by adding a sum of Lennard-Jones pair potentials to the Morse potentials. The B X, A X, and A′ X progressions contribute 0.085%, 2.3% and 97.6% to the fluorescence intensity in argon, indicating effective vibronic relaxation of the absorbing states. The A-state fluorescence consists of two spectrally resolvable components with different lifetimes. The

  使用500 nm的脉冲激光激发，获得了氩中基质分离的同位素纯Br 2的时间分辨荧光光谱，范围为600-1700 nm。BX进程的振动分配与先前的工作相矛盾，而已证实的AX和A'X进程的暂定分配已得到确认。的基质隔离BR中的潜在RKR 2 X 1 Σ +克被发现比气相更宽。观察到的进展的弗兰克-康登分布与相应的气相分布明显不同。理论上的弗兰克-康登分布可以通过增加激发态相对于电子基态的平衡核间间距来拟合所观察到的。通过将Lennard-Jones对势之和与Morse势相加，可以定性地再现矩阵效应。BX，AX和A'X的变化对氩气中的荧光强度贡献了0.085％，2.3％和97.6％，表明吸收态的有效电子振动弛豫。A态荧光由两个具有不同寿命的光谱可分辨成分组成。矩阵隔离的发射器的寿命为：B 3Π 0 + Ü，6.57±0.05微秒; 阿3 Π 1U，61±1和107±7微秒; 和A' 3
• Predissociation dynamics of He79Br2 and Ne79Br2; test of product state propensity rules
  作者：N. Sivakumar、J.I. Cline、C.R. Bieler、K.C. Janda

  DOI：10.1016/0009-2614(88)80268-9

  日期：1988.6

  Product state distributions for the predissociation of the van der Waals molecules He79Br2 and Ne79Br2 in their respective B excited electronic states are reported. The partitioning of energy between the rotational and translational degrees of freedom observed for these molecules, and also that previously reported for HeCl2 and NeCl2, is compared to that predicted by Ewing's propensity rules for vibrational

  报告了范德华分子He 79 Br 2和Ne 79 Br 2在其各自的B激发电子态中预离解的产物状态分布。对于这些分子观察到的旋转自由度和平移自由度之间的能量分配，以及先前针对HeCl 2和NeCl 2报道的能量分配，均与Ewing的振动能量转移倾向规则所预测的分配进行了比较。对于这组分子，规则正确地预测VT通道必须解决大部分多余的可用能量，但是低估了VR通道在解离中的参与。
• The <i>B</i>(1/2 ²<i>P</i>_3/2)→<i>X</i>(1/2 ²Σ⁺) transition in XeBr
  作者：Jason O. Clevenger、Joel Tellinghuisen

  DOI：10.1063/1.469976

  日期：1995.12.8

  The B(1/2 2P3/2)→X(1/2 2Σ+) transition in XeBr is recorded at high resolution, using a CCD array detector to record spectra from Tesla discharge sources containing isotopically pure 136Xe with 81Br2 or 79Br2. The high signal/noise capabilities of the detector permit the measurement of discrete vibrational structure in this system, which has normally been treated as a purely bound–free transition. The assignments comprise 119 υ′–υ″ bands for 136Xe81Br and 86 for 136Xe79Br, spanning υ′=0–33 and υ″=0–16. The van der Waals ground state is analyzed through fits to the customary polynomials in (υ+1/2) and to near-dissociation expansions. Franck–Condon calculations are used to locate the X-state potential on the internuclear axis relative to the B state, which is modeled as a Rittner potential. The following fundamental spectroscopic constants (units cm−1, for 136Xe81Br) are obtained from the analysis: Te′=35 863.2, ωe′=135.72, ωexe′=0.32, ωe″=25.7, ωexe″=0.62. The ground state has a dissociation energy 𝒟e″=254±2 cm−1 and supports 24 bound vibrational levels.
• High resolution spectroscopy of the He⁷⁹Br₂ van der Waals molecule: An experimental and theoretical study
  作者：Douglas G. Jahn、William S. Barney、Jerry Cabalo、Simon G. Clement、Andreas Rohrbacher、Timothy J. Slotterback、Jason Williams、Kenneth C. Janda、Nadine Halberstadt

  DOI：10.1063/1.471055

  日期：1996.3.8

  The structure, dissociation dynamics, and intermolecular potential energy surfaces of the He79Br2 van der Waals molecule have been studied using high resolution, two color, pump–probe laser induced fluorescence spectroscopy and three dimensional quantum mechanical calculations. A conical nozzle produces higher centerline cluster densities than a standard nozzle, and allows data collection further downstream from the nozzle. This yields improved signal to noise ratios and lower Doppler widths. He79Br2 is found to have a T-shaped average geometry with He to Br2 center-of-mass distances of 3.98 Å and 4.11 Å for the X and B states, respectively, somewhat longer than previously reported. Spectra were also obtained for excitation to excited bending levels of the van der Waals coordinate. However, these spectra have yet to be rotationally assigned. Vibrational predissociation line widths for the B state of He79Br2 have been measured for three new vibrational levels and range from 0.036 cm−1 for B, v′=8 to 0.062 cm−1 for B, v′=12. These values are somewhat larger than was expected based on previous HeBr2 linewidth measurements for higher vibrational levels. Forms for the potential energy surface that have previously been used to simulate the spectra of HeCl2 have been applied to the HeBr2 data. For the HeBr2 X state, two potentials are tested. First, a slightly anisotropic, one center Morse–Spline–van der Waals potential with angle dependent parameters is used. Second a much more anisotropic potential obtained from ab initio calculations is tested. The more anisotropic potential produces a significantly better fit to the data. The B state potential is constructed using Morse atom–atom potentials for the short range part of the He–Br interaction. This simple potential is sufficient to fit the main excitation band, but does not yield a fit to spectra involving vibrationally excited van der Waals modes.