Abstract
A PM3 calculation in vacuum of the inclusion complexation ofo-, m-, p-nitro-phenol with calix[n]arenes is performedsuccessfully. The pathways for inclusion process are describedand the most probable structures of the 1:1 complex are soughtthrough a potential energy scan. The energy differences betweenthe inclusion complexes and the hosts, by calculation, show thatthe most stable complexation is calix[4]-p-nitro phenol andcalix[6]-m-nitro phenol.
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Xiaohua, X., Yuguan, C., Xia, L. et al. A Quantum Chemical Study on Recognition of Nitro-phenols by Calix[n]arenes. Journal of Inclusion Phenomena 48, 111–115 (2004). https://doi.org/10.1023/B:JIPH.0000022514.12753.07
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DOI: https://doi.org/10.1023/B:JIPH.0000022514.12753.07