8-(Pyridin-2-yl)quinolin-7-ol as a platform for conjugated proton cranes: A dft structural design

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creativework.keywords7-hydroxyquinoline, DFT, ESIPT, Proton crane, Proton transfer, Tautomerism
creativework.publisherMDPI AGdiversity@mdpi.comen
dc.contributor.authorGeorgiev A.
dc.contributor.authorAntonov L.
dc.date.accessioned2024-07-10T14:27:04Z
dc.date.accessioned2024-07-10T14:49:35Z
dc.date.available2024-07-10T14:27:04Z
dc.date.available2024-07-10T14:49:35Z
dc.date.issued2020-10-01
dc.description.abstractTheoretical design of conjugated proton cranes, based on 7-hydroxyquinoline as a tautomeric sub-unit, has been attempted by using ground and excited state density functional theory (DFT) calculations in various environments. The proton crane action request existence of a single enol tautomer in ground state, which under excitation goes to the excited keto tautomer through a series of consecutive excited-state intramolecular proton transfer (ESIPT) steps with the participation of the crane sub-unit. A series of substituted pyridines was used as crane sub-units and the corresponding donor-acceptor interactions were evaluated. The results suggest that the introduction of strong electron donor substituents in the pyridine ring creates optimal conditions for 8-(pyridin-2-yl)quinolin-7-ols to act as proton cranes.
dc.identifier.doi10.3390/mi11100901
dc.identifier.issn2072-666X
dc.identifier.scopusSCOPUS_ID:85092746779en
dc.identifier.urihttps://rlib.uctm.edu/handle/123456789/609
dc.language.isoen
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85092746779&origin=inward
dc.title8-(Pyridin-2-yl)quinolin-7-ol as a platform for conjugated proton cranes: A dft structural design
dc.typeArticle
oaire.citation.issue10
oaire.citation.volume11
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