| 12005-87-7

• CAS: 12005-87-7
• 化学式: AsF₆*FN₂
• 分子量: 235.924
• InChiKey: GBQIOEIWEDLFHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  10.0
• 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：
  28.15
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  、 亚硝酰氯 以 一氟三氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Minkwitz, Rolf; Bernstein, Dirk; Preut, Hans, Inorganic Chemistry, 1991, vol. 30, # 9, p. 2157 - 2161

  摘要：

  DOI：
• 作为产物：
  描述：

  trans-1,2-difluorodiazine 、 arsenic pentafluoride 以 not given 为溶剂， 以99%的产率得到
  参考文献：
  名称：

  二氟化二氮化学。改进的合成顺式-和反式-N 2 ˚F 2，合成的N表征2 ˚F +锡2 ˚F 9 -，N个有序的晶体结构2 ˚F +锑2 ˚F 11 - ，高层次的电子结构计算顺式- ñ 2 ˚F 2，反式-N 2 ˚F 2，F 2 N = N，并且N 2 ˚F +，和机制N 2 F 2 †的反式异构

  摘要：

  N 2 F +盐是N 5 +化合物合成中的重要前体，并且据报道，更好的方法可以大规模生产。一个新的，临界稳定Ñ 2 ˚F +盐，N 2 ˚F + Sn的2 ˚F 9 - ，制备和表征。对于N获得的有序晶体结构2 ˚F + Sb的2 ˚F 11 - ，导致个体N≡N和N-F键的距离N的第一观察2 ˚F +在固相中。观察到的N≡N和N-F键距离分别为1.089（9）和1.257（8）Å，是实验中观察到的最短的N-N和N-F键。在CCSD（T）级别上使用相关一致的基集外推到完整的基极极限的高级电子结构计算表明，在298 °C时，顺式-N 2 F 2比反式N 2 F 2稳定1.4 kcal / mol。 K.计算结果还表明，N 2 F 2的反式顺式异构化的最低未催化途径具有60 kcal / mol的势垒，并涉及围绕N═N双键的旋转。该势垒大大高于将N 2 F 2分解为N 2和2 F所需的能量。因此，一些N

  DOI：

  10.1021/ic100471s

文献信息

• Christe, Karl O.; Wilson, William W.; Schack, Carl J., Inorganic Chemistry, 1985, vol. 24, # 3, p. 303 - 307
  作者：Christe, Karl O.、Wilson, William W.、Schack, Carl J.、Wilson, Richard D.

  DOI：——

  日期：——
• Schatte, Gabriele; Willner, Helge, Zeitschrift fur Naturforschung, B: Chemical Sciences
  作者：Schatte, Gabriele、Willner, Helge

  DOI：——

  日期：——
• The N2F+ cation. An unusual ion containing the shortest presently known nitrogen-fluorine bond
  作者：Karl O. Christe、Richard D. Wilson、William W. Wilson、Robert Bau、Sunanda Sukumar、David A. Dixon

  DOI：10.1021/ja00010a023

  日期：1991.5

  The N2F+AsF6- salt was prepared in high yield from trans-N2F2 by thermal trans-cis isomerization in the presence of AsF5 at 70-degrees-C. A displacement reaction between N2F+AsF6- and FNO yields exclusively cis-N2F2. The Lewis acids BF3 and PF5 do not form a stable adduct with cis-N2F2 at temperatures as low as -78-degrees-C and do not catalyze the N2F2 trans-cis isomerization. A semiempirical molecular orbital model is used to explain the puzzling differences in the reaction chemistry of cis- and trans-N2F2. The crystal structure of N2F+AsF6- (monoclinic, C2/m, a = 9.184 (5) angstrom, b = 5.882 (2) angstrom, c = 5.160 (2) angstrom, beta = 90.47 (4)-degrees, Z = 2) was determined. Alternate space groups (Cm and C2) can be rejected on the basis of the observed vibrational spectra. Since in C2/m the N2F+ cations are disordered, only the sum of the N-F and N-N bond distances could be determined from the X-ray data. Local density functional calculations were carried out for N2F+ and the well-known isoelectronic FCN molecule. The results from these calculations allowed the sum of the N2F+ bond lengths to be partitioned into the individual bond distances. The resulting N-F bond length of 1.217 angstrom is by far the shortest presently known N-F bond, while the N-N bond length of 1.099 angstrom is comparable to the shortest presently known N-N bond length of 1.0976 (2) angstrom in N2. The surprising shortness of both bonds is attributed to the high s-character (sp hybrid) of the sigma-bond orbitals on nitrogen and the formal positive charge on the cation. Thus, the shortening of the N-F bond on going from sp3-hybridized NF4+ (1.30 angstrom) to sp-hybridized N2F+ (1.22 angstrom) parallels those found for the C-H and C-F bonds in the CH4, CH2 = CH2, CH = CH and CF4, CF2 = CF2, FC = N series, respectively. The oxidative power of N2F+ has also been studied. The N2F+ cation oxidized Xe and ClF to XeF+ and ClF2+, respectively, but did not oxidize ClF5, BrF5, IF5, XeF4, NF3, or O2.
• Minkwitz, Rolf; Nowicki, Gabriele, Zeitschrift fur Naturforschung, B: Chemical Sciences, 1989, vol. 44, # 11, p. 1343 - 1347
  作者：Minkwitz, Rolf、Nowicki, Gabriele

  DOI：——

  日期：——
• N5+: A Novel Homoleptic Polynitrogen Ion as a High Energy Density Material
  作者：Karl O. Christe、William W. Wilson、Jeffrey A. Sheehy、Jerry A. Boatz

  DOI：10.1002/(sici)1521-3773(19990712)38:13/14<2004::aid-anie2004>3.0.co;2-7

  日期：1999.7.12

  Only the third known example of a homoleptic polynitrogen species besides N2 and N3 -, the N5 + ion possesses surprising stability and can be isolated on a macroscopic scale as its AsF6 - salt. The assigment of the C2v-symmetric structure (shown schematically) predicted by calculations was supported by IR and Raman as well as 14N and 15N NMR spectroscopic studies of the isotopically labeled product.