Induced-fit conformational changes in the cation–π complexes of pyxophane: a DFT study†
Yoshida, Masaru; Tsuzuki, Seiji; Tamaoki, Nobuyuki; Yoshida Masaru; Institute for Materials and Chemical Process, National Institute of Advanced Industrial Science and Technology; Tsuzuki Seiji; Research Institute of Computational Sciences, National Institute of Advanced Industrial Science and Technology; Tamaoki Nobuyuki; Institute for Materials and Chemical Process, National Institute of Advanced Industrial Science and Technology
Журнал:
Journal of the Chemical Society, Perkin Transactions 2
Дата:
2001
Аннотация:
In contrast to the proposed structures of 1â â ¶â 1 complexes of the chair-form pyxophaneThe IUPAC name for pyxophane is 2,7,9,14-tetraoxa-1,8(1,4)-dibenzenacyclotetradecaphane-4,11-diyne. 1 with Na<sup>+</sup> and `external' 2â â ¶â 1 complexes with K<sup>+</sup>, 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' 2â â ¶â 1 complex with K<sup>+</sup>.
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