l-Histidinium thiocyanurate: Experimental and theoretical studies of a new nonlinear optical material

Mauro A Pereira Gonçalves; Pedro S Pereira Silva; Manuela Ramos Silva; José A Paixão

doi:10.1016/j.saa.2016.04.018

l-Histidinium thiocyanurate: Experimental and theoretical studies of a new nonlinear optical material

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Feb 5:172:168-173. doi: 10.1016/j.saa.2016.04.018. Epub 2016 Apr 16.

Authors

Mauro A Pereira Gonçalves¹, Pedro S Pereira Silva², Manuela Ramos Silva², José A Paixão²

Affiliations

¹ CFisUC, Department of Physics, University of Coimbra, P-3004-516 Coimbra, Portugal. Electronic address: mauro2bx@gmail.com.
² CFisUC, Department of Physics, University of Coimbra, P-3004-516 Coimbra, Portugal.

PMID: 27116949
DOI: 10.1016/j.saa.2016.04.018

Abstract

A new organic compound, l-histidinium thiocyanurate thiocyanuric acid dihydrate, has been synthesized and characterized by single crystal X-ray diffraction, infrared spectroscopy and nonlinear optical measurements. The efficiency of the second-harmonic generation was evaluated with the Kurtz and Perry powder method at a fundamental wavelength of 1064nm. By using the experimental structure, the molecular first hyperpolarizability tensor was determined with Hartree-Fock and density functional theory methods. The second-order susceptibility tensor of the crystal was evaluated using the oriented gas model with the Lorenz-Lorentz and the Wortmann-Bishop local-field corrections.

Keywords: Ab initio calculations; DFT; Local field corrections; Nonlinear optics; Octupolar molecules; SHG; Single crystal X-ray diffraction.