نوع مقاله : مقاله پژوهشی
نویسنده
دانشکده شیمی، دانشگاه صنعتی شاهرود، شاهرود، ایران
چکیده
کلیدواژهها
موضوعات
عنوان مقاله [English]
نویسنده [English]
it is hard to measure the refractive index of tautomers due to the equilibrium reaction between them. Therefore, in this paper, we used theoretical methods such as molecular dynamics simulation and density functional theory to obtain the refractive index for monoamine and imidazolidine tautomers. Molecular dynamics simulation was used to calculate the numerical density and GAFF force field was used for this purpose.On the other hand, quantum calculations with B3LYP level and basis set of 6-311 ++ G **were performed to obtain the average polarizability of the molecules. Using the obtained densities and mean polarizations, the refractive index of the molecules was calculated from the Lorentz-Lorens equation. The results show that the density values for tautomers containing a five-membered ring are lower than linear ones. It was also found that with increasing wavelength, the refractive index of both tautomers decreases. In addition to these findings, the results showed that the change of the substituted group has an effect on the values of the refractive index.
کلیدواژهها [English]
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