Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/27841
DC FieldValueLanguage
dc.contributor.authorWang, Dandan-
dc.contributor.authorLü, Rui-
dc.contributor.authorYuan, Minghu-
dc.contributor.authorChen, Junsheng-
dc.contributor.authorFeng, Liqiang-
dc.contributor.authorFu, Aiping-
dc.contributor.authorTian, Fenghui-
dc.contributor.authorVarandas, António J. C.-
dc.contributor.authorChu, Tianshu-
dc.date.accessioned2014-12-10T09:40:51Z-
dc.date.available2014-12-10T09:40:51Z-
dc.date.issued2014-08-28-
dc.identifier.citationWANG, Dandan [et. al] - Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study. "Chemical Physics Letters". ISSN 0009-2614. Vol. 610-611 (2014) p. 179–185por
dc.identifier.issn0009-2614-
dc.identifier.urihttps://hdl.handle.net/10316/27841-
dc.description.abstractWe discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the potential energy profiles are provided along the Osingle bondH bond and the twisted angle. It is predicted that TICT in S1 can facilitate ESPT initiated by intermolecular hydrogen-bond strengthening in the S1 state. The coupling of ESPT and TICT is energetically preferable.por
dc.language.isoengpor
dc.publisherElsevierpor
dc.rightsopenAccesspor
dc.titlePhotoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT studypor
dc.typearticlepor
degois.publication.firstPage179por
degois.publication.lastPage185por
degois.publication.titleChemical Physics Letterspor
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0009261414005879por
dc.peerreviewedYespor
dc.identifier.doi10.1016/j.cplett.2014.07.012-
degois.publication.volume610-611por
item.openairetypearticle-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.fulltextCom Texto completo-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
Photoinduced coupled twisted.pdf1.15 MBAdobe PDFView/Open
Show simple item record

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.