13,17,53,57-Tetraphenyl-13,17,53,57-tetrathio-3,7-dithia-1,5(1,5)-di(1,5-diaza-3,7-diphosphacyclooctana)-2,4,6,8(1,4)-tetrabenzenacyclooctaphane with an unusual conical-like conformation |
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Authors: | Anna S Balueva Dmitriy V Kulikov Roman M Kuznetsov Aidar T Gubaidullin Louis Ricard Sergey A Katsyuba Tat’yana P Gryaznova Andrey A Karasik Oleg G Sinyashin |
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Institution: | (1) A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center, Russian Academy of Sciences, Arbuzov Str. 8, 420088 Kazan, Russia;(2) Laboratoire de Chimie du Phosphore et des Métaux de Transition DCPH Ecole Polytechnique, 91128 Palaiseau Cedex, France |
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Abstract: | 13,17,53,57-tetraphenyl-13,17,53,57-tetrathio-3,7-dithia-1,5(1,5)-di(1,5-diaza-3,7-diphosphacyclooctana)-2,4,6,8(1,4)-tetrabenzenacyclooctaphane 2b was obtained by sulfurization of the corresponding macrocyclic tetraphosphine 1b. The structure of the inclusion complex of tetrasulfide 2b with DMF was investigated by the X-ray crystal structure analysis. A novel for this type of cyclophanes and relatively rare
conical-like conformation of the macrocycle was found. A methyl group from one of the solvating DMF molecules penetrates the
macrocyclic cavity of 2b from the side of the wider rim. According to quantum-chemical simulations, this may be the reason of the unusual conical
conformation of 2b because the cavity of the macrocycles of this type is highly flexible.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | 1 5(1 5)-di(1 5-diaza-3 7-diphosphacyclooctana)-2 4 6 8(1 4) tetrabenzenacyclooctaphanes Conformation Host– guest complexes Quantum-chemical simulations |
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