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• W2022373209 abstract "A new calix[4]arene derivative, 11,23-bis(hydroxyiminomethyl)-25,27-dihydroxy-26,28-di-n-propoxycalix[4]arene (B), was synthesized and a compound, with composition of B·2CH3CN, was fully characterized. 1H NMR showed that B in the B·2CH3CN adopts a cone conformation. X-ray diffraction analysis confirmed the conformation found in solution. In the crystal network, self-inclusion phenomenon is present in a dimeric unit of B·2CH3CN via embedding each other. The noncovalent interaction energies were calculated at B3LYP/6-311G(d) level and corrected by basis set superposition error (BSSE). In half a dimeric unit, one CH3CN is stabilized via hydrogen bonding formed between nitrogen atom of the acetonitrile and one hydroxyimino group, with bonding energy of −5.02 kJ·mol−1, and the other one stabilized by hydrogen bonding formed between nitrogen atom of the acetonitrile and the other hydroxyimino group, with bonding energy of −14.23 kJ·mol−1, and by inclusion to hydrophobic cavity of the other half of the dimeric unit via CH···π interaction, with bonding energy of −3.77 kJ·mol−1, doubling of which is a driving force for embedding two B·2CH3CN together." @default.
• W2022373209 created "2016-06-24" @default.
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• W2022373209 date "2005-07-01" @default.
• W2022373209 modified "2023-10-16" @default.
• W2022373209 title "Self-inclusion of a New Calix[4]arene Derivative via Associated Acetonitrile: X-ray Diffraction and Density Functional Theory Studies" @default.
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• W2022373209 doi "https://doi.org/10.1002/cjoc.200590852" @default.
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