thioxoniobium(V) bromide | 60994-02-7

• 英文名称: thioxoniobium(V) bromide
• CAS: 60994-02-7
• 化学式: Br₃NbS
• 分子量: 364.684
• InChiKey: MIMYJNFIGMXRJY-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  3.18
• 重原子数：
  5.0
• 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：
  1.0

反应信息

• 作为反应物：
  描述：

  四氢噻吩 、 thioxoniobium(V) bromide 以 二硫化碳 为溶剂， 生成 Nb2Br4S3(tetrahydrothiophene)4
  参考文献：
  名称：

  Crystal and molecular structure of the tetra-tetrahydrothiophene adduct of Nb2Br4S3: A species containing a single metalmetal bond and a NbμSμ(S2)Nb bridge

  摘要：

  DOI：

  10.1016/s0020-1693(00)91012-0
• 作为产物：
  描述：

  以 neat (no solvent) 为溶剂， 生成 thioxoniobium(V) bromide
  参考文献：
  名称：

  Schaefer, H.; Beckmann, W., Zeitschrift fur Anorganische und Allgemeine Chemie

  摘要：

  DOI：

文献信息

• Chalcogenide-Halides of Niobium (V). 1. Gas-Phase Structures of NbOBr₃, NbSBr₃, and NbSCl₃. 2. Matrix Infrared Spectra and Vibrational Force Fields of NbOBr₃, NbSBr₃, NbSCl₃, and NbOCl₃
  作者：Izabela Nowak、Elizabeth M. Page、David A. Rice、Alan D. Richardson、Richard J. French、Kenneth Hedberg、J. Steven Ogden

  DOI：10.1021/ic020405f

  日期：2003.2.24

  The molecular structures of NbOBr3, NbSCl3, and NbSBr3 have been determined by gas-phase electron diffraction (GED) at nozzle-tip temperatures of 250 degreesC, taking into account the possible presence of NbOCl3 as a contaminant in the NbSCl3 sample and NbOBr3 in the NbSBr3 sample. The experimental data are consistent with trigonal-pyramidal molecules having C-3v symmetry. Infrared spectra of molecules trapped in argon or nitrogen matrices were recorded and exhibit the characteristic fundamental stretching modes for C-3v species. Well resolved isotopic fine structure (Cl-35 and Cl-37) was observed for NbSCl3, and for NbOCl3 which occurred as an impurity in the NbSCl3 spectra. Quantum mechanical calculations of the structures and vibrational frequencies of the four YNbX3 molecules (Y = O, S; X = Cl, Br) were carried out at several levels of theory, most importantly B3LYP DFT with either the Stuttgart RSC ECP or Hay-Wadt (n + 1) ECP VDZ basis set for Nb and the 6-311 G* basis set for the nonmetal atoms. Theoretical values for the bond lengths are 0.01-0.04 Angstrom longer than the experimental ones of type r(a), in accord with general experience, but the bond angles with theoretical minus experimental differences of only 1.0-1.5degrees are notably accurate. Symmetrized force fields were also calculated. The experimental bond lengths (r(g)/Angstrom) and angles (angle(alpha)/deg) with estimated 2sigma uncertainties from GED are as follows. NbOBr3: r(Nb=O) = 1.694(7), r(Nb-Br) = 2.429(2), angle(O=Nb-Br) = 107.3(5), angle(Br-Nb-Br) = 111.5(5). NbSBr3: r(Nb=S) = 2.134(10), r(Nb-Br) = 2.408(4), angle(S=Nb-Br) = 106.6(7), angle(Br-Nb-Br) = 112.2(6). NbSCl3: Nb=S) = 2.120(10), r(Nb-Cl) = 2.271(6), angle(S=Nb-Cl) = 107.8(12), angle(Cl-Nb-Cl) = 111.1(11).
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Nb: MVol.B1, 127, page 276 - 278
  作者：

  DOI：——

  日期：——
• Siewert, Birgit; Koellner, Gertraude; Ruhlandt-Senge, Karin, Zeitschrift fur Anorganische und Allgemeine Chemie
  作者：Siewert, Birgit、Koellner, Gertraude、Ruhlandt-Senge, Karin、Schmock, Fritjof、Mueller, Ulrich

  DOI：——

  日期：——
• Preparation and characterization of some trihalosulphidoniobium(V) and tetrahalosulphidotungsten(VI) complexes
  作者：K. Behzadi、A.O. Baghlaf、A. Thompson

  DOI：10.1016/0022-5088(87)90206-2

  日期：1987.2