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http://dx.doi.org/10.5012/bkcs.2008.29.7.1374

DFT Study for Cage-annulated p-tert-Butylcalix[4]crown-ether Complexed with Potassium Ion  

Kim, Kwang-Ho (Department of Chemistry, Chung-Ang University)
Park, Seong-Jun (Department of Chemistry, Chung-Ang University)
Choe, Jong-In (Department of Chemistry, Chung-Ang University)
Publication Information
Bulletin of the Korean Chemical Society / v.29, no.7, 2008 , pp. 1374-1378 More about this Journal
Abstract
Using DFT B3LYP/6-31+G(d,p)//B3LYP/6-31G(d,p) calculation method, stable molecular structures were optimized for the p-tert-butylcalix[4]arene functionalized at lower rim by cage-annulated crown ether (1) in two different conformers and their potassium-ion complexes. Cone conformer of free host 1 was slightly more stable than partial-cone conformer. For two different kinds of complexation mode, the potassium ion in benzene-rings (bz) pocket showed comparable complexation efficiency with the cation in cage-annulated crown-ether (cr) for the cone and partial-cone conformers of 1. The complex (1${\bullet}K^+$) in the cr-binding mode for the partial-cone conformer was more stable than the cone conformer for B3LYP/6-31G(d,p) geometry optimization. However, $1_{(cone)}{\bullet}K^+$(cr) showed lower single-point energy than the $1_{(pc)}{\bullet}K^+$(cr) for B3LYP/6- 31+G(d,p) calculation method.
Keywords
Cage-annulated calix[4]crown-ether; Complexation; Potassium cation; DFT B3LYP/6-31G(d,p)
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