Comparative study of calix[4]arene derivatives: implications for ligand design
- Authors
- Hong, Jooyeon; Ham, 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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