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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 7
BKCSDE 29(7)
July 20, 2008 

DFT Study for Cage-annulated p-tert-Butylcalix[4]crown-ether
Complexed with Potassium Ion
Kwangho Kim, Seong Jun Park, Jong-In Choe*
Cage-annulated calix[4]crown-ether, Complexation, Potassium cation, DFT B3LYP/6-31G(d,p)
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?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)?K+(cr) showed lower single-point energy than the 1(pc)?K+(cr) for B3LYP/6- 31+G(d,p) calculation method.
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