The authors study the 2nd-order response of complexes 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 2nd-order response can result enhanced. By performing ab initio calcns. of the ground-state and response properties of these compds., the authors predict the mol. 1st hyperpolarizability, the authors elucidate its electronic origin, and the authors illustrate its dependence on the metal and the dithiolene ligand. Study indicates that these complexes show a very high 2nd-order response, comparable to that of org. push-pull materials, and that the appropriate metal-dithiolene combination can significantly enhance it. [on SciFinder(R)]
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