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Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red "Push-Pull" Emitters, 4-Dimethylamino-4 '-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT Calculations

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dc.contributor.author Petsalakis, ID en
dc.contributor.author Georgiadou, DG en
dc.contributor.author Vasilopoulou, M en
dc.contributor.author Pistolis, G en
dc.contributor.author Dimotikali, D en
dc.contributor.author Argitis, P en
dc.contributor.author Theodorakopoulos, G en
dc.date.accessioned 2014-03-01T02:00:47Z
dc.date.available 2014-03-01T02:00:47Z
dc.date.issued 2010 en
dc.identifier.issn 1089-5639 en
dc.identifier.uri http://hdl.handle.net/123456789/29133
dc.subject.classification Chemistry, Physical en
dc.subject.classification Physics, Atomic, Molecular & Chemical en
dc.subject.other INTRAMOLECULAR CHARGE-TRANSFER en
dc.subject.other THE-IDENTITY APPROXIMATION en
dc.subject.other DENSITY-FUNCTIONAL THEORY en
dc.subject.other ORGANIC ELECTROLUMINESCENT DEVICES en
dc.subject.other LIGHT-EMITTING-DIODES en
dc.subject.other DCM STYRENE DYE en
dc.subject.other MODEL CC2 en
dc.subject.other EXCITED-STATES en
dc.subject.other ELECTRONIC-PROPERTIES en
dc.subject.other 2-PHOTON ABSORPTION en
dc.title Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red "Push-Pull" Emitters, 4-Dimethylamino-4 '-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT Calculations en
heal.type journalArticle en
heal.language English en
heal.publicationDate 2010 en
heal.abstract A theoretical investigation on the electronic structure of 4-dimethylamino-4'-nitrostilbene (DANS), 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran (DCM), and their protonated forms is presented in an effort to rationalize recent experimental results on the tuning of the emitted color of organic light-emitting diodes through photochemically induced protonation. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been carried out on the neutral and protonated forms of DANS and DCM, employing both the B3LYP and the CAM-B3LYP functionals. It was found that the CAM-B3LYP functional leads to better agreement than the B3LYP of the calculated with the experimental absorption lambda(max) for DANS, whereas B3LYP is more appropriate than CAM-B3LYP for DCM. The results of the calculations aid in a rationalization of the observed differences of the spectra of DANS and DCM upon protonation, and in particular those differences that make DANS a more attractive system for absorbance and emission tuning. en
heal.publisher AMER CHEMICAL SOC en
heal.journalName JOURNAL OF PHYSICAL CHEMISTRY A en
dc.identifier.isi ISI:000277053400020 en
dc.identifier.volume 114 en
dc.identifier.issue 17 en
dc.identifier.spage 5580 en
dc.identifier.epage 5587 en


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