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Εξειδίκευση τύπου : Άρθρο σε επιστημονικό περιοδικό
Τίτλος: Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation
Δημιουργός/Συγγραφέας: Avramopoulos, Aggelos
Reis, Heribert
[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demetersemantics logo
Zaleśny, Robert
[EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G.semantics logo
Εκδότης: Molecules
Ημερομηνία: 2023-07-26
Γλώσσα: Αγγλικά
ISSN: 1420-3049
DOI: 10.3390/molecules28155646
Άλλο: 37570617
Περίληψη: The first-, second-, and third-order molecular nonlinear optical properties, including two-photon absorption of a series of derivatives, involving two dithienylethene (DTE) groups connected by several molecular linkers (bis(ethylene-1,2-dithiolato)Ni- (NiBDT), naphthalene, quasilinear oligothiophene chains), are investigated by employing density functional theory (DFT). These properties can be efficiently controlled by DTE switches, in connection with light of appropriate frequency. NiBDT, as a linker, is associated with a greater contrast, in comparison to naphthalene, between the first and second hyperpolarizabilities of the "open-open" and the "closed-closed" isomers. This is explained by invoking the low-lying excited states of NiBDT. It is shown that the second hyperpolarizability can be used as an index, which follows the structural changes induced by photochromism. Assuming a Förster type transfer mechanism, the intramolecular excited-state energy transfer (EET) mechanism is studied. Two important parameters related to this are computed: the electronic coupling (VDA) between the donor and acceptor fragments as well as the overlap between the absorption and emission spectra of the donor and acceptor groups. NiBDT as a linker is associated with a low electronic coupling, VDA, value. We found that VDA is affected by molecular geometry. Our results predict that the linker strongly influences the communication between the open-closed DTE groups. The sensitivity of the molecular nonlinear optical properties could assist with identification of molecular isomers.
Τίτλος πηγής δημοσίευσης: Molecules (Basel, Switzerland)
Τόμος/Κεφάλαιο: 28
Τεύχος: 15
Θεματική Κατηγορία: [EL] Χημεία[EN] Chemistrysemantics logo
[EL] Οπτική. Φώς[EN] Optics. Lightsemantics logo
Λέξεις-Κλειδιά: (hyper)polarizability
bis(ethylene-1,2-dithiolato)
density functional theory
dithienylethene
excited-state energy transfer
molecular switches
photochromism
two-photon absorption
Ηλεκτρονική διεύθυνση στον εκδότη (link): https://www.mdpi.com/1420-3049/28/15/5646
Εμφανίζεται στις συλλογές:Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο

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