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

Petsalakis, ID; Georgiadou, DG; Vasilopoulou, M; Pistolis, G; Dimotikali, D; Argitis, P; Theodorakopoulos, G

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	https://dspace.lib.ntua.gr/xmlui/handle/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