Journal
JOURNAL OF RAMAN SPECTROSCOPY
Volume 48, Issue 11, Pages 1411-1413Publisher
WILEY
DOI: 10.1002/jrs.5159
Keywords
polyiodides; Raman spectroscopy; noncovalent interactions; proton disorder; nonlinear optical properties
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Funding
- Act 211 of the Government of the Russian Federation [02.A03.21.0011, 02.A03.21.0006]
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Various structural features, such as proton disorder or noncovalent interactions, determine the existence of switchable nonlinear optical properties under varying external conditions. Thus, for the single crystal of diiodobutenyl-bis-thioquinolinium triiodide with the bridge hydrogen atom, previously characterized under ambient conditions by C2/c symmetry, we have measured Raman spectra in the temperature range from 298K down to 113K. Variations in low-wavenumber region of Raman spectra at temperatures below 153K have been attributed to the change of the bridge hydrogen atom position in the [NHN](+) fragment, thus lowering the crystal symmetry from C2/c to Cc. Quantum chemical calculations in the solid state for noncentrosymmetric Cc structure predict high hyperpolarizability and second-order electric susceptibilities, comparable to those of modern nonlinear optical materials. This indicates the emergence of nonlinear optical properties in the low-temperature phase of the studied crystal. Copyright (c) 2017 John Wiley & Sons, Ltd.
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