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

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.