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Paper | Special issue | Vol 99, No. 1, 2019, pp.294-300
Published online, 12th October, 2018
DOI: 10.3987/COM-18-S(F)23
Computational Studies on the Racemization Barriers of Winding Vine-Shaped Heterobiaryls with Molecular Asymmetry

Atsunori Mori,* Shiomi Ashida, Yukiko Ito, Jiaqiang Cheng, Toyoko Suzuki, Kentaro Okano, and Takayoshi Hashimoto

*Department of Chemical Science and Engineering, Kobe University, Rokkodai-cho, Nada-ku, Kobe 657-8501, Japan

Abstract

DFT calculation studies were performed for the estimation of racemization barrier of winding vine-shaped heterobiaryls showing molecular asymmetry. The calculated value showed good agreement compared with that derived from experimental studies. Effects of hetroaromatic structure, carbon-carbon double bond at the winding-vine moiety, substituent at the double bond, and substituent at the heteroaromatic rings were studied.