Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 18, Pages 5838-5845Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp911353n
Keywords
-
Ask authors/readers for more resources
In this work we investigate the second-order response of complexes of formula Ni(Me(6)pzS(2))MX (M = Ni, Pd, Pt; X = Me(2)timdt (monoanion of N,N'-disubstituted imidazolidine-2,4,5-trithione), mnt (maleonitriledithiolate)): by binding the porphyrazine to the metal dithiolene, the electron asymmetry and pi-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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available