Quantum computational, spectroscopic and molecular docking studies of 5,5-dimethylhydantoin and its bromine and chlorine derivatives

Abstract

Abstract Quantum computational and spectroscopic studies are very much essential to study the molecular structure, functional group present, quantum level properties, and applications of organic compounds. In this research experimental spectroscopic studies like FT-Raman, FT-IR, UV–Visible, and density functional theory (DFT) approach are followed on the bromine and chlorine derivatives of 5,5-dimethylhydantoin. The experimental results of FT-IR, FT-Raman, and UV–Vis are compared with the theoretical calculations like density functional theory with the B3LYP method and 6–311++G(d,p) basis set. The optimized molecular geometry of the two derivatives is carried out compared with the experimental studies. The vibrational assignments and potential energy distribution were reported. This work also provides the non-linear optical properties. The stability and reactive nature of the compounds were calculated by natural bond orbital analysis. The bonding nature and bond energies are computed by atoms in a molecule theory. The electronic properties like HOMO- LUMO and various other chemical properties are obtained using B3LYP and also CAM-B3LYP methods with 6–311++G(d,p) basis set. By using the UV–Vis experimental studies and time-dependent theoretical studies the maximum absorption wavelength, bandgap, and transition assignments were carried out with different solvents. The reactive areas of the bromine and chlorine derivatives were obtained using molecular electrostatic potential and Fukui function studies. The ligand and protein interactions are computed by molecular docking to identify the drug activities.