Abstract
Stable molecular conformations were calculated for the p-tert-butylcalix[4]arene crown ether bridged at the lower rim with pyridyl unit (1) in the various conformers and their potassium-ion complexes. The structures of three distinct conformations have been optimized using DFT B3LYP/6-31G(d,p) method. Relative stability of free host 1 is in following order: cone (most stable) > partial-cone > 1,3-alternate conformer. For two different kinds of complexation mode, the potassium cation in the crown-ether moiety (cr) has much better complexation efficiency than in the benzene-rings (bz) pocket for all three kinds of conformation of host molecule 1. The relative stability of complex (1+K+) in the cr-binding mode is in following order: partial-cone (most stable) ~ cone > 1,3-alternate conformer.
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