Ab Initio Calculated Structures and Vibrational Spectra of 1,3-Diethoxy-p-tert-butylcalix[4]crown-5-ether Complexed with Potassium Cation

• Published in: Bulletin of the Korean Chemical Society Vol. 28; no. 2; pp. 235 - 240
• Main Author: 최종인
• Format: Journal Article
• Language: English
• Published: 대한화학회 20.02.2007
• Subjects: 화학
• ISSN: 0253-2964; 1229-5949
• DOI: 10.5012/bkcs.2007.28.2.235

Molecular structures were optimized for the 1,3-diethoxycalix[4]crown-5-ether (2) in the various isomers and their potassium-ion complexes by using B3LYP/6-31+G(d,p)//B1LYP/6-31G(d,p) method after ab initio RHF/6-31G calculation. The cone-shaped isomer of 2 with cr-binding mode has shown the strongest binding efficiency among the six different complexes attributed to seven electrostatic interactions between the potassium cation and the oxygen atoms of crown-5-ether and ethoxy groups of the host (2). The vibrational spectra of 2 and its K+-complexes were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O-C stretching and bending motions are analyzed. KCI Citation Count: 8