Helical Compounds Forming Gas-Phase Dimers: A Dispersion-corrected Density Functional Investigation

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, tetrah...

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Bibliographic Details
Published inBulletin of the Korean Chemical Society Vol. 32; no. 4; pp. 1231 - 1236
Main Authors Tongying, Pornthip, Sooksimuang, Thanasat, Tantirungrotechai, Yuthana
Format Journal Article
LanguageEnglish
Published 대한화학회 20.04.2011
Subjects
화학
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Summary: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. KCI Citation Count: 0
Bibliography:G704-000067.2011.32.4.043
ISSN:0253-2964
1229-5949
DOI:10.5012/bkcs.2011.32.4.1231