Application of molecular dynamics simulation, density functional theory and Lorentz-Lorentz equation to investigate the refractive index of monoamine and imidazolidine compounds in Chain-ring type tautomeric reaction

Document Type : Original Article

Author

Shahrood University of Technology, Faculty of Chemistry, Shahrood, Iran

10.22036/cr.2022.345150.1183

Abstract

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.

Keywords

Main Subjects

Iranian Journal of Chemistry
Volume 5, Issue 2 - Serial Number 9
March 2023
Pages 177-186

Files

History

  • Receive Date: 14 June 2022
  • Revise Date: 26 September 2022
  • Accept Date: 30 July 2022

Share

How to cite

Statistics