Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Helical Compounds Forming Gas-Phase Dimers: A Dispersion-corrected Density Functional Investigation

  • Tongying, Pornthip (National Nanotechnology Center, National Science and Technology Development Agency) ;
  • Sooksimuang, Thanasat (National Metal and Materials Technology Center, National Science and Technology Development Agency) ;
  • Tantirungrotechai, Yuthana (National Nanotechnology Center, National Science and Technology Development Agency)
  • Received : 2010.09.27
  • Accepted : 2011.02.12
  • Published : 2011.04.20
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Abstract

Chiral discrimination is the ability to distinguish one enantiomeric form over another. The differential binding interaction between two molecules with the same helicity and those with the opposite helicity was investigated by using dispersion-corrected density functional theory. [5]helicene, tetrahydro[5]helicene and the polar D-${\pi}$-A compounds, 3,12-dimethoxy-7,8-dicyano-[5]helicene and 3,12-dimethoxy-7,8-dicyano-tetrahydro[5]helicene were the monomers considered in this study. In gas phase, the dimeric interaction from two helical molecules with the opposite handedness is greater than from those with the same handedness. The stable configurations of such dimers were identified. The most stable configuration tends to be the one with maximum contact between monomers.

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