Background: Refractive index is an important optical property which can be used to identify
substances such as intermediates in organic reactions.
Objective: To predict this property we used molecular dynamics simulations and density functional theory.
We have calculated refractive indices of intermediates in the Paal-Knorr reaction for 200nm ≤ λ ≤
Method: The molecular dynamics simulation with the generalized Amber force field (GAFF) was used
to obtain equilibrium densities of intermediates. Molecular polarizabilities were derived from quantum
calculations at the B3LYP level.
Results: The data obtained show that values of densities, polarizabilites and susceptibility depend on
substituent groups. Also, we have found a meaningful ordering for refractive indices of studied intermediates
at wavelengths of more than 400 nm.
Conclusion: Our calculated refractive indices can be used for detection of intermediate molecules.