Molecular Dynamics Simulation Study of Spontaneous Enantiomeric Resolution of Racemic β-Me-TFMHPOBC
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概要
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Spontaneous optical resolution in a racemic β-Me-TFMHPOBC molecule system was investigated with atomistic molecular dynamics (MD) simulations. Conformer distributions obtained from the MD simulations were characterized by two distinct peaks which correspond to the two oppositely directed bent conformers for each (R, S) and (S, R) enantiomer. The local enantio excess was calculated to see progression of the optical resolution from the random enantiomer distributions. In the MD simulations, however, no sign of the resolution was detected.
- 社団法人日本物理学会の論文
- 2003-06-15
著者
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YOKOYAMA Hiroshi
Nanotechnology Research Institute, AIST and JST ERATO
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Yoneya Makoto
Yakoyama Nano-structured Liquid Crystal Project Erato Japan Science And Technology Corporation
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NISHIYAMA Isa
Yakoyama Nano-structured Liquid Crystal Project, ERATO, Japan Science and Technology Corporation
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Nishiyama Isa
Yakoyama Nano-structured Liquid Crystal Project Erato Japan Science And Technology Corporation
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Yokoyama H
Nanotechnology Research Institute Aist
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Yokoyama Hiroshi
Nanotechnology Research Institute Aist
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