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Modification and Functionalization of the Guanidine Group by Tailor-made Precursors
Published on: April 27, 2017
Structural and nonlinear optical studies of a salt with an octupolar chromophore: Guanidinium cyclopropanecarboxylate
Pedro S Pereira Silva1, M A Pereira Gonçalves1, Manuela Ramos Silva1
1CFisUC, Department of Physics, University of Coimbra, P-3004-516 Coimbra, Portugal.
Abstract:
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.
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