Issue 7, 2001
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Induced-fit conformational changes in the cation–π complexes of pyxophane: a DFT study†

Masaru Yoshida,*a   Seiji Tsuzukib  and  Nobuyuki Tamaokia  

* Corresponding authors

a Institute for Materials and Chemical Process, National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 5, Higashi 1-1-1, Tsukuba, Japan
E-mail: masaru.yoshida@aist.go.jp

b Research Institute of Computational Sciences, National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, Japan

Abstract

In contrast to the proposed structures of 1 ∶ 1 complexes of the chair-form pyxophane1 with Na+ and `external' 2 ∶ 1 complexes with K+, DFT calculations suggest that 1 prefers the saddle-form in the complexes due to the induced-fit conformational change and that 1 forms an `internal' 2 ∶ 1 complex with K+.

Graphical abstract: Induced-fit conformational changes in the cation–π complexes of pyxophane: a DFT study

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Article information

DOI
https://doi.org/10.1039/B102759J
Article type
Communication
Submitted
26 Mar 2001
Accepted
22 May 2001
First published
05 Jun 2001

J. Chem. Soc., Perkin Trans. 2, 2001, 1021-1023

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Induced-fit conformational changes in the cation–π complexes of pyxophane: a DFT study

M. Yoshida, S. Tsuzuki and N. Tamaoki, J. Chem. Soc., Perkin Trans. 2, 2001, 1021 DOI: 10.1039/B102759J

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