Theoretical study on conformational features and cation-binding properties of a diquinone calix[4]arene |
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Authors: | Yong Xia |
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Institution: | 1. Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, XiangtanHunan411105, P.R. China;2. College of Chemistry and Chemical Engineering, Southeast University, NanjingJiangsu211189, P.R. China |
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Abstract: | Theoretical studies of a diquinone calix4]arene and its interactions with the cations Li+, Na+, K+ and Ag+ have been performed. Conformational features and cation-binding properties were evaluated with the restricted hybrid Becke three-parameter exchange functional method using the 6-31G(d) basis set and its relativistic effective core potentials. To model the effect of medium, the polarisable continuum model was also used. Four typical conformations of the parent diquinone calix4]arene were studied. The calculated results show that the most stable conformers are 1,3-alternate and partial cone in the gas phase and in CH2Cl2 solution, respectively. The optimised geometric structures were used to perform natural bond orbital analysis. The two main types of driving force metal–ligand and cation–π interactions are investigated. The calculated binding energy for cations (Li+, Na+, K+ and Ag+) is discussed. The calculated results indicate that cone complexes are the most stable. |
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Keywords: | cation-binding properties density functional theory (DFT) diquinone calix[4]arene natural bond orbital (NBO) |
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