Nickel dithiolene complexes, known for their strong NIR absorptions, high thermal stability, and lightfastness, are being considered for nonlinear-optical applications. In particular,phenyl-substituted nickel dithiolenes may be of interest because it has recently been shown that the hyperpolarizability of a phenyl-substituted 1,3-dithiole can be strongly dependent on the torsional angle of the phenyl group relative to the dithiole ring [1]. We report results from Hartree-Fock ab initio calculations of the second hyperpolarizability as a function of phenyl torsion.
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