Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 9, Pages 5379-5388Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b13006
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Funding
- CSIR, New Delhi
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Elucidation of host-guest chemistry of 2-(4'pyridyl)benzimidazole (4PBI) and 2-(2'-pyridyl)benzimidazole (2PBI) with cucurbiturils in aqueous solution is rather challenging. The guest molecules are capable of binding in three different states of protonation: cation C, tautomer T, and normal N. Charge distribution on the species governs the formation of the inclusion complexes. Binding modes of the guest molecules with cucurbiturils have been investigated by proton NMR spectroscopy. 4PBI binds with its benzimidazole ring pointing inward,, while the binding mode is opposite for 2PBI. This difference is governed by the position of substitution of the pyridyl ring. Energetics of complexation has been studied by quantum chemical calculations for 4PBI-CB as 2PBI-CB type complexes, for each form (C, T, and N) of both the molecules. Release of high energy water from cucurbituril cavity is the main driving force for complexation. Excited state proton transfer (ESPT) in 2PBI and 4PBI are affected strongly upon complexation, as is manifested in steady state and time-resolved fluorescence experiments.
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