Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues
Δημιουργός/Συγγραφέας:	Avramopoulos A. [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Otero N. Karamanis P. Pouchan C. [EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G.
Εκδότης:	American Chemical Society
Ημερομηνία:	2016
Γλώσσα:	Αγγλικά
ISSN:	1932-7447
DOI:	10.1021/acs.jpcc.6b02131
Περίληψη:	The main goal of this study was the design/recognition of a series of derivatives with exceptionally large hyperpolarizabilities, the understanding of the mechanism through which these properties are derived, and the generalization of the resulting findings. Thus, we have studied the structure, a series of properties involving the excitation energies and the diradical character, but mainly the (hyper)polarizabilities of some oligomers of radiaannulene-tetrathiafulvalene (RA-TTF), radiaannulene-bis(ethylene-1,2-dithiolato)nickel (RA-NiBDT), and their lithiated analogues. The employed methodology involves MP2 and DFT techniques, approaches for the computation of static and frequency-dependent properties, and techniques for the calculation of electronic and vibrational contributions. The polarizability has been partitioned be employing the fractional occupational Hirshfeld iterative method. Indices for the calculation of the diradical character of the NiBDT oligomers have been employed. We have found that (i) oligomerization increases γzzzz (second hyperpolarizability), (ii) substitution of TTF with NiBDT leads to a very large increase of γzzzz, and (iii) lithiation leads to extremely large nonlinearities. The importance of NiBDT and lithium as building blocks for the production of NLO materials is highlighted.
Τίτλος πηγής δημοσίευσης:	Journal of Physical Chemistry C
Τόμος/Κεφάλαιο:	120
Τεύχος:	17
Σελίδες:	9419-9435
Θεματική Κατηγορία:	[EL] Χημεία (Γενικά)[EN] Chemistry (General)
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2016 American Chemical Society.
Σημειώσεις:	Seventh Framework Programme, FP7: 245866
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο