Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)
- 2013.04a
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- Pages.77-88
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- 2013
Quantum chemical investigations on bis(bora)calix[4]arene: a fluorescent fluoride sensor
- Jin, Jae Hyeok (Department of Chemistry, KAIST) ;
- Lee, Yoon Sup (Department of Chemistry, KAIST)
- Published : 2013.04.17
Abstract
The computational study on the fluoride ion binding with bis(bora)calix[4]arene has been performed using density functional theory and ONIOM model. The computed structure and fluorescent behavior of bis(bora)calix[4]arene was corresponded to experiment value. The binding energy for fluoride anion is computed to be 28.05kJ/mol in the chloroform solution. We also predicted that this sensing mechanism is only valid for fluoride ion in halogens. By analyzing molecular orbitals, binding with fluoride ion reduces energy differences between HOMO and LUMO, which leads to fluorescent sensing.
Keywords
- Ab initio;
- Chemosensor;
- Calixarene;
- Bis(bora)calix[4]arene;
- Fluoride sensor;
- Density functional theory;
- ONIOM