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Please use this identifier to cite or link to this item: http://hdl.handle.net/2289/7772
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dc.contributor.authorDas, Konoya-
dc.contributor.authorSappati, Subrahmanyam-
dc.contributor.authorBisht, Girish Singh-
dc.contributor.authorHazra, Partha-
dc.date.accessioned2021-06-24T05:24:08Z-
dc.date.available2021-06-24T05:24:08Z-
dc.date.issued2021-03-
dc.identifier.citationJournal of Physical Chemistry Letters, 2021, Vol. 12, p2651-2659en_US
dc.identifier.issn1948-7185-
dc.identifier.urihttp://hdl.handle.net/2289/7772-
dc.descriptionRestricted Access.en_US
dc.description.abstractA molecular-level description of the aqueous nanochannels in lyotropic liquid crystals (LLCs) is crucial for their widespread utilization in diverse fields. Herein, the polarity and hydrogen bonding effects of LLC water molecules have been simultaneously explored using a single probe, 4′-N,N-dimethylamino-3-hydroxyflavone (DMA3HF), by the unique multiparametric sensitivity of the excited state proton-coupled electron transfer (PCET) phenomenon. The decreased ESIPT efficiency and the significantly retarded ESIPT dynamics (>20 times) of DMA3HF in the LLC phases suggests the dominant influence of strong hydrogen-bonded solute–solvent complexes that leads to a high activation barrier for ESIPT in the mesophases. The effects of hydrogen bonding on ESIPT have been elucidated by enhanced sampling techniques based on classical MD simulations of DMA3HF in explicit water. ESIPT via an extended hydrogen-bonded water wire is associated with a significantly high ESIPT activation barrier, substantiating the experimentally observed slow ESIPT dynamics inside the LLCs.en_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.urihttps://doi.org/10.1021/acs.jpclett.1c00207en_US
dc.rights2021 American Chemical Societyen_US
dc.subjectReaction mechanismsen_US
dc.subjectMoleculesen_US
dc.subjectSolventsen_US
dc.subjectPolarityen_US
dc.subjectNoncovalent interactionsen_US
dc.titleProton-Coupled Electron Transfer in the Aqueous Nanochannels of Lyotropic Liquid Crystals: Interplay of H-Bonding and Polarity Effectsen_US
dc.typeArticleen_US
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