title: Vibrational circular dichroism and single crystal X-Ray diffraction analyses of [Ir(bzq)2(phen)]+(bzq = benzo[h]quinoline; phen = 1,10-phenanthroline): absolute configuration and role of CH-π interaction in molecular packing.
abstract: Vibrational circular dichroism (VCD) spectra are measured for dichloromethane solutions of the resolved enantiomers of [Ir(bzq)2(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 P43, whereas a tight racemic pair is formed in the racemic crystal in the monoclinic space group P21/n.
authors.affiliation: Department of Chemistry, Graduate School of Science and Engineering, Ehime University, Matsuyama 790-8577, Japan. sato.hisako.my@ehime-u.ac.jp.
authors.forename: Kazuyoshi
authors.initials: K
authors.lastname: Takimoto
authors.affiliation: Department of Chemistry, Graduate School of Science and Engineering, Ehime University, Matsuyama 790-8577, Japan. sato.hisako.my@ehime-u.ac.jp.
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Watanabe
authors.affiliation: Advanced Research Support Center, Ehime University, Matsuyama 790-8577, Japan.
authors.forename: Shigeki
authors.initials: S
authors.lastname: Mori
authors.affiliation: Department of Chemistry, Graduate School of Science and Engineering, Ehime University, Matsuyama 790-8577, Japan. sato.hisako.my@ehime-u.ac.jp.
authors.forename: Hisako
authors.identifier: http://orcid.org/0000-0002-3927-1794
authors.initials: H
authors.lastname: Sato