Abstract
A new triphenylguanidinium salt, triphenylguanidinium trithiocyanurate, has been synthesized and characterized by single-crystal X-ray diffraction revealing a monoclinic centrosymmetric assembling of cations and anions. The crystal structure of title salt contains ribbons propagating along the b axis, assembled by two strong N–H⋯S hydrogen bonds between the neighboring negative ions. The trithiocyanurate ion exhibits a characteristic fingerprint plot, that has been found in similar salts. Hyperpolarizabilities of anions, cations and their neutral cluster were calculated using Density Functional Theory and the functional CAM-B3LYP. Using a combined approach between the supermolecule model and oriented gas model, the predicted third harmonic generation is 40 times that of fused silica.
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