LAUSR

Abstract 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE or 3ADCE)is one of the derivatives of 5,5-Dimethyl-1,3 cyclohexanedione (DIMEDONE) and it is one of the β-Enaminones, employed for the synthesis of nitrogen containing compounds. We have examined the titled compound with experimental spectroscopies like NMR (1H NMR and 13C NMR), FT-Raman, FT-IR and UV–Visible. Theoretical study was performed by Density functional theory (DFT) with B3LYP method and 6–31+G(d,p) basis set, optimization was done with DFT and HF methods. Calculated bond lengths and angles were compared with the experimental bond lengths and Bond angle Parameters. Vibrational frequencies were calculated and simulated the infrared and Raman spectra, it was correlated with the empirical data. 1H NMR and13C NMR were also calculated by optimized structure and compared with obtained experimental spectra. UV–Vis was done in gas phase along with solvents such as ethanol and DMSO by TDDFT method and PCM solvent model and compared with the experimental UV–Vis spectra. The HOMO/LUMO energy values showed that there was a satisfying interchange of charge occurs within the molecule. Natural Bond Orbital (NBO) analysis was done to study donor–acceptor interconnections. MEP surface analysis was done to demonstrate charge distribution in molecule. ELF diagram was studied to analyze the degree of relative localization of electrons. The calculation of Fukui function was done with the help of population evaluation and Molecular electrostatic potential (MEP) surface was drawn for 3-D colour representation of electrostatic potential. The compound was docked with 4 different receptors 1HT0, 1U3T, 1U3V and 3S7S to find the best ligand protein interactions. Drug likeness was also carried out with different derivatives of titled molecule.