Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes

Dalton Transactions : an International Journal of Inorganic Chemistry
Bruce F Milne

Abstract

The optical absorption spectra and quadratic hyperpolarisabilities of 1,3,5,7-tetra-substituted cubane derivatives containing group 15 atoms have been investigated computationally using Coulomb-attenuated time-dependent density functional theory. The non-linear optical responses of these octupolar systems are shown to be highly dependent on the group 15 heteroatom with the bismuth-containing derivative displaying large enhancement of its quadratic hyperpolarisability, β, relative to 1,3,5,7-tetraazacubane in vacuo and with acetonitrile solvation. Spin-orbit coupling and scalar relativistic corrections play an important part in determining the value of β for compounds containing As, Sb and Bi.

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Jan 10, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Bruce F MilneCláudia Cardoso
Aug 3, 2013·Physical Chemistry Chemical Physics : PCCP·Bruce F MilneCláudia Cardoso

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