Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	A computational strategy for the design of photochromic derivatives based on diarylethene and nickel dithiolene with large contrast in nonlinear optical properties
Δημιουργός/Συγγραφέας:	Avramopoulos, Aggelos Zaleśny, Robert [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert [EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G.
Ημερομηνία:	2020
Γλώσσα:	Αγγλικά
ISSN:	1932-7447 1932-7455
DOI:	10.1021/acs.jpcc.9b10563
Περίληψη:	We designed a series of photochromic derivatives by employing density functional method (CAM-B3LYP/6-31G*). These compounds are based on DAE (diarylethenes), both sides of which are bonded with benzene and NiBDT (bis(ethylene-1,2-dithiolato)Ni). These substituents and, in particular, the NiBDT moiety are known to exhibit very large second hyperpolarizability. The objective of this work was to develop, by employing a DFT methodology, a set of rules for designing photochromic materials presenting the following: (i) a large contrast between a series of physical properties—the hyperpolarizabilities (first and second), the IR absorption and the two-photon absorption (TPA) strength—of the “open” and the “closed” isomers and (ii) extremely large nonlinear optical properties. This large contrast may be attained by a light-induced transformation of the “open” to the “closed” isomer, combined with substituents involving an extensive π-electron network and/or strong donor/acceptor pairs.
Τίτλος πηγής δημοσίευσης:	The Journal of Physical Chemistry C
Τόμος/Κεφάλαιο:	124
Τεύχος:	7
Σελίδες:	4221-4241
Θεματική Κατηγορία:	[EL] Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης)[EN] Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics) [EL] Χημική τεχνολογία[EN] Chemical technolgy
Λέξεις-Κλειδιά:	Molecular Structure Nonlinear optics Optical properties Polarizability Reaction products
Κάτοχος πνευματικών δικαιωμάτων:	Copyright © 2020 American Chemical Society
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο