TY - JOUR
KW - paper
AU - P. Romaniello
AU - M. D\textquoterightAndria
AU - F Lelj
AB - 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 \textquotedblleftpush-pull\textquotedblright materials, and that the appropriate metal-dithiolene combination can significantly enhance it.
BT - The Journal of Physical Chemistry A
DO - 10.1021/jp911353n
M1 - 18
N1 - PMID: 20394376
N2 - 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 \textquotedblleftpush-pull\textquotedblright materials, and that the appropriate metal-dithiolene combination can significantly enhance it.
PY - 2010
SP - 5838
EP - 5845
T2 - The Journal of Physical Chemistry A
TI - Nonlinear Optical Properties of Ni(Me6pzS2)MX (M = Ni, Pd, Pt; X = Me2timdt, mnt)
UR - http://pubs.acs.org/doi/abs/10.1021/jp911353n
VL - 114
ER -