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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 4
BKCSDE 32(4)
April 20, 2011

Title	Helical Compounds Forming Gas-Phase Dimers: A Dispersion-corrected Density Functional Investigation
Author	Pornthip Tongying, Thanasat Sooksimuang, Yuthana Tantirungrotechai*
Keywords	Helicene, Dispersion-corrected density functional, Aggregate, Chiral discrimination
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-π- 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.
Page	1231 - 1236
Full Text	PDF / Supporting Information

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