Molecular dynamics calculation for the complexes of a macrotricyclic receptor with organic substrates.

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概要

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• Molecular dynamics calculation was performed in order to obtain structural information about the complexes of a macrotricyclic receptor (<B>1</B>), which has crown ether and cyclophane subunits as binding sites, with organic substrates, ω-(phenylalkyl)ammonium picrates (<B>2</B>; the methylene number, <I>n</I>=4, 5, 7), taking account of solvent effect. The resulting equilibrium structures were in good agreement with experimental data; among the three complexes, the complex of <B>1</B> with <B>2</B> (<I>n</I>=5) gave the largest stability constant. Furthermore, the quantitative evaluation of the difference in Gibbs free energy between two complexes, calculated by the perturbation method, was also consistent with the experimental data.

• 公益社団法人 日本化学会の論文

著者

• Kihara Nobuhiro

  Department 1 Optical Disc Development Division Optical System Development Group Broadband Network Co

• Saigo Kazuhiko

  Department Of Chemistry And Biotechnology Faculty Of Engineering The University Of Tokyo

• Hirano Tsuneo

  Department Of Chemistry Faculty Of Science Ochanomizu University

• Kimoto Hiroki

  Department Of Applied Chemistry National Defense Academy

• Hasegawa Masaki

  Department Of Materials Science And Technology Faculty Of Engineering Toin University Of Yokohama

• Kihara Nobuhiro

  Department of Synthetic Chemistry, Faculty of Engineering, The University of Tokyo

• Ohno Mami

  Department of Synthetic Chemistry, Faculty of Engineering, The University of Tokyo

• Saigo Kazuhiko

  Department of Applied Chemistry, Faculty of Engineering Saitama University

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