Monajemi, Hadieh and Zain, Sharifuddin M. and Ishida, Toshimasa and Abdullah, Wan Ahmad Tajuddin Wan (2021) Inducing proton tunnelling to increase the reactivity of boronic acids towards diols: A quantum biology study. Computational and Theoretical Chemistry, 1194. ISSN 2210-271X, DOI https://doi.org/10.1016/j.comptc.2020.113076.
Full text not available from this repository.Abstract
Designing an efficient saccharide sensor in aqueous solution is an ongoing endeavour. Even though using hydrogen bonding groups on the sensor sounds like an efficient way for targeting the saccharides, it might lack accuracy due to the possibility of interaction with the solvent molecules. Boronic acid based sensors on the other hand, covalently and reversibly bind to saccharides with high sensitivity in aqueous medium. Many attempts are done to understand the mechanism of boronic acid's reaction with diols. However, the binding affinity of fructose cannot be clearly identified in such attempts. This study employs a novel computational approach to increase both reactivity and selectivity of boronic acid towards diols. Using DFT, five different electronegative R groups are simulated to calculate boronic acid's reactivity towards diol by adding the tunnelling effect to the calculations, where higher electronegative R-groups reduce the proton donor-acceptor distance that induces proton tunnelling and increases the reaction rate.
| Item Type: | Article |
|---|---|
| Funders: | University of Malaya Fundamental Research Grant Scheme (FRGS) (FP047-2016) |
| Uncontrolled Keywords: | Proton tunnelling; Boronic acid based sensors; Density Functional Theory; Proton transfer reaction |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Faculty of Science |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 16 Mar 2022 05:06 |
| Last Modified: | 16 Mar 2022 05:06 |
| URI: | http://eprints.um.edu.my/id/eprint/26543 |
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