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

Bulletin of the Korean chemical society

Yuthana Tantirungrotechai¹  Thanasat Sooksimuang¹  Pornthip Tongying¹ 

关键词: Helicene;    Dispersion-corrected density functional;    Aggregate;    Chiral discrimination;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown