Takimoto Kazuyoshi, Watanabe Yutaka, Mori Shigeki, Sato Hisako
Department of Chemistry, Graduate School of Science and Engineering, Ehime University, Matsuyama 790-8577, Japan.
Advanced Research Support Center, Ehime University, Matsuyama 790-8577, Japan.
Dalton Trans. 2017 Mar 27;46(13):4397-4402. doi: 10.1039/c7dt00606c.
Vibrational circular dichroism (VCD) spectra are measured for dichloromethane solutions of the resolved enantiomers of [Ir(bzq)(phen)] (bzqH = benzo[h]quinoline; phen = 1,10-phenanthroline). The absolute configuration of each enantiomer is determined by comparing the experimental and theoretical spectra. The result is in accord with the results of the X-ray single crystallographic analysis on the enantiomeric crystal. Moreover, the importance of the CH-π interaction is derived between phen and a hydrogen atom in bzq in the molecular packing of both the enantiomeric and racemic crystals. A helical column is formed in the enantiomeric crystal in the tetragonal space group P4, whereas a tight racemic pair is formed in the racemic crystal in the monoclinic space group P2/n.
对[Ir(bzq)(phen)]（bzqH = 苯并[h]喹啉；phen = 1,10 - 菲咯啉）拆分后的对映体的二氯甲烷溶液测量了振动圆二色性（VCD）光谱。通过比较实验光谱和理论光谱确定了每个对映体的绝对构型。该结果与对映体晶体的X射线单晶分析结果一致。此外，在对映体晶体和外消旋晶体的分子堆积中，得出了phen与bzq中的一个氢原子之间CH - π相互作用的重要性。在四方空间群P4的对映体晶体中形成了螺旋柱，而在单斜空间群P2/n的外消旋晶体中形成了紧密的外消旋对。
