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초록
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.
키워드
calix[4]arene; thermodynamic stability; DFT calculation; DENSITY-FUNCTIONAL THEORY; VAN-DER-WAALS; CONFORMATIONAL EQUILIBRIUM; PARENT HOMOOXACALIXARENES; MOLECULAR-STRUCTURE; CRYSTAL-STRUCTURES; METAL-IONS; COMPLEXATION; CALIXARENES; TETRAHOMODIOXACALIX<4>ARENES
- 제목
- Comparative study of calix[4]arene derivatives: implications for ligand design
- 저자
- Hong, Jooyeon; Ham, Sihyun
- 발행일
- 2008-04
- 유형
- Article
- 권
- 49
- 호
- 15
- 페이지
- 2393 ~ 2396