tricarbonyl-η6-N-pivaloyl-tetrahydroquinoline-chromium(0) | 165306-02-5

• 英文名称: tricarbonyl-η6-N-pivaloyl-tetrahydroquinoline-chromium(0)
• CAS: 165306-02-5
• 化学式: C₁₇H₁₉CrNO₄
• 分子量: 353.338
• InChiKey: VRXZADHBSDZUNS-UHFFFAOYSA-N

反应信息

• 作为产物：
  描述：

  N-pivaloyl-1,2,3,4-tetrahydroquinoline 、 六羰基铬 以 四氢呋喃 、 二丁醚 为溶剂， 生成 tricarbonyl-η6-N-pivaloyl-tetrahydroquinoline-chromium(0)
  参考文献：
  名称：

  Determination of the absolute configurations of chiral organometallic complexes via density functional theory calculations of their vibrational circular dichroism spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline

  摘要：

  The racemate of the chiral tricarbonyl-eta(6)- arene- chromium( 0) complex, tricarbonyl- eta(6)- N- pivaloyl- tetrahydroquinoline- chromium( 0), 1, has been synthesized and resolved using chromatography on a ( R, R)- Whelk- O1 column. The Absolute Con. guration ( AC) of 1 has been determined using vibrational circular dichroism ( VCD) spectroscopy. The VCD spectrum of 1 has been predicted using the Stephens equation for vibrational rotational strengths, implemented using density functional theory ( DFT) in the GAUSSIAN program. Using the B3PW91 functional and the 6- 311++ G ( 2d, 2p) basis set, the predicted VCD spectrum of S- 1 is in excellent agreement with the experimental VCD spectrum of (+)- 1, leading unambiguously to the AC S-(+). It is concluded that VCD is a useful technique for determining the ACs of chiral organometallic complexes, given the use of optimum functionals and basis sets. (c) 2007 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.06.010