Journal
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
Volume 66, Issue 3-4, Pages 213-218Publisher
SPRINGER
DOI: 10.1007/s10847-009-9601-2
Keywords
Cucurbit[n]urils; DFT; Cancer drugs; Oxaliplatin; Inclusion complex
Categories
Funding
- Promotion of Advanced Medical Technology [H18-Nano-001]
- Ministry of Health, Labour and Welfare of Japan
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Geometries, formation and electronic properties of cucurbit[n]uril-oxaliplatin n = 5-8, host-guest complexes are investigated with DFT calculations. The formation of inclusion complexes of CB[n]-oxaliplatin are facile in CB[n] n = 6-8. In the complex, the cyclohexyl group is found to be deep inside the cavity, with the formation of a hydrogen bonding between the portal oxygen atoms and the amine nitrogen of the oxaliplatin guest. NBO analysis shows the transfer of charge from the metal center to the CB[7] unit and the existence of hydrogen bonding between the oxygen portal and amine nitrogen. The HOMO orbital is localized on the carboxylate group and the LUMO orbital are localized on the cucurbituril unit in CB[7]-oxaliplatin complex. The strength of the interaction determined here reflects the ability of CB[n] to act as a host for suitably oxaliplatin guests, even in aqueous solution.
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