Structural and nonlinear optical studies of a salt with an octupolar chromophore: Guanidinium cyclopropanecarboxylate

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2017-02, Vol.172, p.156-162
• Main Authors: Pereira Silva, Pedro S., Pereira Gonçalves, M.A., Ramos Silva, Manuela, Paixão, José A.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; DFT; ESP-derived charges; Nonlinear optics; Octupolar molecules; SHG; Single crystal X-ray diffraction
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2016.04.020

A new organic compound, guanidinium cyclopropanecarboxylate, has been synthesized and characterized by single crystal X-ray diffraction, infrared spectroscopy and nonlinear optical measurements. The infrared spectrum was calculated with density functional theory (DFT). The second-order NLO response was evaluated with the Kurtz and Perry powder method. From the molecular structure, the molecular hyperpolarizability tensor was determined with Hartree-Fock and DFT methods. The second-order susceptibility tensor of the crystal was evaluated by the summation of the effective hyperpolarizability tensors calculated for the asymmetric unit surrounded by ESP-derived charges. [Display omitted] •Synthesis and structure of guanidinium cyclopropanecarboxylate are reported.•FTIR/ATR technique was used to obtain the infrared spectrum.•IR spectrum calculated with DFT method•SHG efficiency was measured with the Kurtz-Perry technique.•Calculated SHG signal has the same order of magnitude of the experimental.