Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Theoretical study on perylene derivatives as fluorescent sensors for amines
Δημιουργός/Συγγραφέας:	[EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Kerkines I.S.K. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D.
Εκδότης:	Elsevier B.V.
Ημερομηνία:	2018
Γλώσσα:	Αγγλικά
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2017.11.046
Περίληψη:	A theoretical study is presented on perylene diimide (PDI) and perylene monoimide (PMI) and their action as sensors of amines in solution. Density functional theory (DFT) and Time dependent DFT (TDDFT) calculations are carried out on complexes of PDI and PMI with aniline in THF solution. The optimized geometries for the complexes have aniline lying parallel above the perylene at 3.15 Å and with binding energy of 0.53 eV in the ground state. The results on the excited states are consistent with a photoinduced electron transfer (PET) mechanism. The effective aniline-perylene distance resulting from a Mulliken's approach is 3.61 Å.
Τίτλος πηγής δημοσίευσης:	Chemical Physics Letters
Τόμος/Κεφάλαιο:	691
Σελίδες:	388-393
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2017 Elsevier B.V.
Σημειώσεις:	European Commission, EC; European Regional Development Fund, FEDER We acknowledge support of this work by the project “Advanced Materials and Devices” (MIS 5002409) which 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 co-financed by Greece and the European Union (European Regional Development Fund).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο