Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Theoretical study of the photophysical processes of a styryl-bodipy derivative eliciting an AND molecular logic gate response
Δημιουργός/Συγγραφέας:	[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula
Εκδότης:	John Wiley and Sons Inc.
Ημερομηνία:	2019
Γλώσσα:	Αγγλικά
ISSN:	0020-7608
DOI:	10.1002/qua.25958
Περίληψη:	We study, via density functional theory and time dependent DFT calculations, the photophysical processes of a styryl-bodipy derivative, which acts as a three metal-cation-receptor fluorophore in order to (a) gain information on the appropriate computational approach for successful prediction of molecular logic gate candidates, (b) rationalize the available experimental data and (c) understand how the given combination of three different receptors with the BODIPY fluorophore presents such interesting optoelectronic responses. The fluorophore (1), its monometallic complexes (1-Ca2+, 1-Zn2+, and 1-Hg2+), and its trimetallic complex (2) are studied. The calculated λmax values for absorption and emission are in excellent agreement with experimental data. It was found that the observed quenching of emission of 1 and of the monometallic complexes is attributed to the fact that their first excited state is a charge-transfer state whereas this does not happen for the complex 2. It should be noted that for the correct ordering of the excited states, the inclusion of corrections to the excitation energies for nonequilibrium solvent effects is required; while in the case of 1-Ca2+, the additional explicit inclusion of the solvent is necessary for the quenching of the emission spectra.
Τίτλος πηγής δημοσίευσης:	International Journal of Quantum Chemistry
Τόμος/Κεφάλαιο:	119
Τεύχος:	16
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	charge-transfer DFT calculations molecular logic gate spectra Styryl-Bodipy
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2019 Wiley Periodicals, Inc.
Σημειώσεις:	European Commission, EU; European Regional Development Fund, FEDER We acknowledge support of this work by the project “Advanced Materials and Devices” (MIS 5002409) that is implemented under the “Action for the Strategic Development on the Research and Technological Sector”, funded by the Operational Programme “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014-2020) and cofinanced by Greece and the European Union (European Regional Development Fund).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο