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Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes

Authors: Bruce F. Milne

Ref.: Dalton Transactions 43, 6333-6338 (2014)

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, $eta$, relative to mbox{1,3,5,7-tetraazacubane} emph{in vacuo} and with acetonitrile solvation. Spin-orbit coupling and scalar relativistic corrections play an important part in determining the value of $eta$ for compounds containing As, Sb and Bi.

DOI: 10.1039/C3DT52948G