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Comparative study of calix[4]arene derivatives: implications for ligand design

Authors
Hong, JooyeonHam, Sihyun
Issue Date
Apr-2008
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Keywords
calix[4]arene; thermodynamic stability; DFT calculation
Citation
TETRAHEDRON LETTERS, v.49, no.15, pp 2393 - 2396
Pages
4
Journal Title
TETRAHEDRON LETTERS
Volume
49
Number
15
Start Page
2393
End Page
2396
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/14276
DOI
10.1016/j.tetlet.2008.02.061
ISSN
0040-4039
Abstract
The first comparative theoretical study of three parent calix[4]arene analogues (calix[4]arene, thiacalix[4]arene, and homooxacalix[4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G88//B3LYP/ 6-311G**) methods. The theoretical observations herein including optimized geometry, polarity, and atomic charge data provide that homooxacalix[4]arene would offer more efficient platform for metal ion recognition compared to thiacalix[4]arene or calix[4]arene. (C) 2008 Elsevier Ltd. All rights reserved.
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