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Issue 17, 2014
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Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes

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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.

Graphical abstract: Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes

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Publication details

The article was received on 18 Oct 2013, accepted on 04 Dec 2013 and first published on 04 Dec 2013


Article type: Paper
DOI: 10.1039/C3DT52948G
Author version available: Download Author version (PDF)
Citation: Dalton Trans., 2014,43, 6333-6338
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    Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes

    B. F. Milne, Dalton Trans., 2014, 43, 6333
    DOI: 10.1039/C3DT52948G

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