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Prediction of Nonlinear Optical Effects for Phenyl-Substituted Nickel Dithiolenes

  • Steven Trohalaki (a1), Robert J. Zellmer (a2) and Ruth Pachter (a3)

Abstract

Nickel dithiolene complexes, known for their strong NIR absorptions, high thermal stability, and lightfastness, are being considered for nonlinear-optical applications. In particular, phenylsubstituted 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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