trans-[Fe(III)(1,4,8,11-tetraazacyclotetradecane)(phenylacetylenide)2](trifluoromethanesulfonate) | 1315376-95-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: trans-[Fe(III)(1,4,8,11-tetraazacyclotetradecane)(phenylacetylenide)2](trifluoromethanesulfonate)
• 英文别名: trans-[Fe(cyclam)(CCPh₎₂]OTf；trans-[Fe(III)(1,4,8,11-tetraazacyclotetradecane)(phenylacetylenide)₂](trifluoromethanesulfonate)；trans-[Fe(cyclam)(CCPh₎₂](triflate)；trans-[Fe(1,4,8,11-tetraazacyclotetradecane)(CCPh)2](trifluoromethanesulfonate)
• CAS: 1315376-95-4
• 化学式: CF₃O₃S*C₂₆H₃₄FeN₄
• 分子量: 607.5
• InChiKey: DYSWZPJQVXRNPC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  trans-[Fe(1,4,8,11-tetraazacyclotetradecane)(trifluoromethanesulfonate)2](trifluoromethanesulfonate) 、 lithium phenylacetylide 以 四氢呋喃 为溶剂， 以64%的产率得到trans-[Fe(III)(1,4,8,11-tetraazacyclotetradecane)(phenylacetylenide)2](trifluoromethanesulfonate)
  参考文献：
  名称：

  基于铁环基序的新型铁（III）双（乙炔）化合物

  摘要：

  新的反式-[Fe（cyclam）（C≡CR）2 ] OTf化合物2a / 2b [cyclam = 1,4,8,11-四氮杂环十四烷，R = Si i Pr 3（a）或Ph（b）和OTf由反式-[Fe（cyclam）（OTf）2 ] OTf（1）和LiC≡CR之间的反应制备= =三氟甲磺酸盐。通过2a的X射线衍射研究确定了2中乙炔配体的反式排列，并且密度泛函理论计算显示了显着的dπ–π（C≡C）相互作用。

  DOI：

  10.1021/ic200836v

文献信息

• <i>trans</i>-[Fe(cyclam)(C₂R)₂]⁺: A New Family of Iron(III) Bis-Alkynyl Compounds
  作者：Zhi Cao、William P. Forrest、Yang Gao、Phillip E. Fanwick、Tong Ren

  DOI：10.1021/om300515r

  日期：2012.9.10

  We previously communicated the preparation and characterization of two trans-[Fe(cyclam)(C CR)(2)]OTf compounds, 2b and 2c (where cyclam = 1,4,8,11-tetraazacyclotetradecane, R = -(SiPr3)-Pr-i (2b) or -Ph (2c), and OTf = trifluoromethanesulfonate), which were the first examples of Fe(III) bis-alkynyl complexes. In this work, the series has been expanded to include R = -H (2a), -C2SiMe3 (2d), -C4SiMe3 (2e), and -Fc (2f), which were prepared from the reaction between cis/trans-[Fe(cyclam)(OTf)(2)]OTf (1) and LiC CR (NaC CH for 2a). Compounds 2a-2f were characterized by spectroscopic/voltammetric techniques as well as high-resolution mass spectrometry (HR-MS). The trans-orientation of the alkynyl ligands were established from the single-crystal X-ray diffraction studies of 2b-2d. Furthermore, the electronic structures of the model compounds 2a'(+), 2d'(+), and 2e'(+) were analyzed with density-functional calculations, which revealed significant d pi-pi(C C) interactions.