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http://dx.doi.org/10.5012/bkcs.2008.29.3.541

DFT Study for Azobenzene Crown Ether p-tert-Butylcalix[4]arene Complexed with Alkali Metal Ion  

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.3, 2008 , pp. 541-545 More about this Journal
Abstract
Stable molecular isomers were calculated for the azobenzene crown ether p-tert-butylcalix[4]arene (1) in the host and their alkali-metal-ion complexes. The structures of two distinct isomers (cis and trans) have been optimized using DFT B3LYP/6-31G(d,p) method. Trans isomer of 1 is found to be 11.69 kcal/mol more stable than cis analogue. For two different kinds of complexation mode, the alkali-metal-cation in the crown-ether moiety (exo) has much better complexation efficiency than in the benzene-rings (endo) pocket for both isomers of 1. Sodium ion has much better complexation efficiency than potassium ion in all kinds of complexation mode with host 1. The Na+ complexation efficiency of the trans-complex (1) in the exo-binding mode is 8.24 kcal/mol better than cis-exo analogue.
Keywords
Azobenzene calix[4]crown-ether; Complexation; Alkali metal ion; DFT B3LYP/6-31G(d,p)
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