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Asian Journal of Chemistry, vol.27, no.5, pp.1932-1934, 2015 (Scopus)
Primidone (mysoline, m.f. C12H14N2O2) is an antiepileptic drug which has anticonvulsant activity. In order to show non-linear optical activity of primidone, the dipole moment (μ), linear polarizability (α) and first-order hyperpolarizability (β0) of the monomer and dimeric structures of primidone were calculated using DFT/B3LYP/6-31++G(d,p) level using Gaussian program package. For this purpose, the possible stable conformers of free molecule were searched by means of torsion potential energy surfaces scan studies through two dihedral angles i.e., ω and φ and afterwards possible dimer forms were formed and three low energy dimers were obtained resulting from the optimization process. Molecules with large non-linear optical properties are the focus of great attention in current research because of their applicability to electro-optic devices and data storage. From the magnitude of the first hyperpolarizability, we can deduce that primidone compounds may be attractive candidate in the development of non-linear optical materials.