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	2014-03-01T02:00:00Z
dc.date.available	2014-03-01T02:00:00Z
dc.date.issued	2010	en
dc.identifier.issn	10895639	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/29066
dc.subject.other	Absorbances	en
dc.subject.other	Absorption and emission spectra	en
dc.subject.other	Attractive systems	en
dc.subject.other	B3LYP functionals	en
dc.subject.other	DFT and TDDFT	en
dc.subject.other	Dicyanomethylene	en
dc.subject.other	Emission tuning	en
dc.subject.other	Protonated	en
dc.subject.other	Theoretical investigations	en
dc.subject.other	Time dependent density functional theory	en
dc.subject.other	Absorption	en
dc.subject.other	Cams	en
dc.subject.other	Electronic structure	en
dc.subject.other	Emission spectroscopy	en
dc.subject.other	Light emitting diodes	en
dc.subject.other	Organic light emitting diodes (OLED)	en
dc.subject.other	Protonation	en
dc.subject.other	Tuning	en
dc.subject.other	Density functional theory	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.identifier.primary	10.1021/jp100338d	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp100338d	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 λmax 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. © 2010 American Chemical Society.	en
heal.journalName	Journal of Physical Chemistry A	en
dc.identifier.doi	10.1021/jp100338d	en
dc.identifier.volume	114	en
dc.identifier.issue	17	en
dc.identifier.spage	5580	en
dc.identifier.epage	5587	en