Enhancement of the cubic molecular hyperpolarizabilities of nickel benzendithiol by donor and acceptor groups

Abstract

In this paper the enhancement of the values of the cubic molecular hyperpolarizability γ of the nickel benzendithiol system, resulting from the selective addition of acceptor and donor groups to the ligand structure, is presented. The polarization of the molecular electronic structure is calculated by the finite field method. Significant increases in the values of γ are obtained from bridging two p-nitroaniline molecules with the square planar nickel structure. These results show that structures with significant values of x ⁽²⁾ that are derived from the inclusion of donor and acceptor groups might also be included into the ligands of the nickel dithiolene complex to give rise to materials with enhanced values of x ⁽³⁾.