Skip to Main content Skip to Navigation
New interface
Journal articles

Nonlinear Optical Properties of Ni(Me6pzS2)MX (M = Ni, Pd, Pt; X = Me2timdt, mnt)

Abstract : In this work we investigate the second-order response of complexes of formula Ni(Me6pzS2)MX (M = Ni, Pd, Pt; X = Me2timdt (monoanion of N,N′-disubstituted imidazolidine-2,4,5-trithione), mnt (maleonitriledithiolate)): by binding the porphyrazine to the metal−dithiolene, the electron asymmetry and π-conjugation of the latter is increased, and its second-order response can result enhanced. By performing ab initio calculations of the ground-state and response properties of these compounds, we predict the molecular first hyperpolarizability, we elucidate its electronic origin, and we illustrate its dependence on the metal and the dithiolene ligand. Our study indicates that these complexes show a very high second-order response, comparable to that of organic “push−pull” materials, and that the appropriate metal-dithiolene combination can significantly enhance it.
Document type :
Journal articles
Complete list of metadata
Contributor : Gaëlle Bruant Connect in order to contact the contributor
Submitted on : Thursday, February 3, 2011 - 6:11:51 PM
Last modification on : Thursday, June 9, 2022 - 3:17:39 AM




Pina Romaniello, M. C. d'Andria, F. Lelj. Nonlinear Optical Properties of Ni(Me6pzS2)MX (M = Ni, Pd, Pt; X = Me2timdt, mnt). Journal of Physical Chemistry A, 2010, 114 (18), pp.5838-5845. ⟨10.1021/jp911353n⟩. ⟨hal-00562674⟩



Record views