A Quantum Chemical Study on Recognition of Nitro-phenols by Calix[n]arenes |
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| Authors: | Xiao Xiaohua Cao Yuguan Liu Xia Jiang Shengxiang |
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| Institution: | 1. Chinese Academy of Science, Lanzhou Institute of Chemical Physics, Lanzhou, 730000, P. R. China
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| Abstract: | A PM3 calculation in vacuum of the inclusion complexation ofo-, m-, p-nitro-phenol with calixn]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 calix4]-p-nitro phenol andcalix6]-m-nitro phenol. |
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