Crystal Structures of Mono-, Di-, and Tri(p-tert-butyl)-thiacalix[4]arenes: Dimeric Self-inclusion Behavior |
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| Authors: | Chizuko Kabuto Yutaka Higuchi Tomohiro Niimi Fumio Hamada Nobuhiko Iki Naoya Morohashi Sotaro Miyano |
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| Institution: | (1) Instrumental Analysis Center for Chemistry, Graduate School of Science, Tohoku University, Aramaki-Aoba, Aoba-ku, Sendai, 980-8578, Japan;(2) Faculty of Engineering and Resource Science, Akita University, Tegata, Akita, 010-8502, Japan;(3) Department of Biomolecular Engineering, Graduate School of Engineering, Tohoku University, Aramaki-Aoba 07, Aoba-ku, Sendai, 980-8579, Japan |
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| Abstract: | X-Ray crystal structures of the mono-, di-, and tri(p-tert-butyl)-substituted thiacalix4]arenes (TC4As; 1, 2, and 3, respectively) have beendetermined. TC4As 1–3 adopt a cone conformation and form dimeric self-inclusion units in such a manner that phenol moieties are inserted into the cavity of each molecule. In all the crystal structures of 1–3, lateralface-to-face interactions exist between the phenol rings that do not bear a tert-butyl substituent, and seemingly, this molecular assembly stabilizes the formation of self-inclusion. TC4As 1 and 2 adopt a cone conformation with C2 symmetry, leading to the formation of rim-to-rim intermolecular hydrogenbonds so as to link the dimeric units up and down. On the other hand, 3 adopts a regular cone conformation with C4 symmetry to form cyclic hydrogen bonds withinthe rim part of TC4A. |
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| Keywords: | dimeric self-inclusion molecular assembly thiacalix[4]arenes X-ray structure |
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