Hirshfeld surface analysis, interaction energy calculation and spectroscopical study of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidin-4-one using DFT approaches
R. Arulraj
Topics & Concepts
Natural bond orbitalChemistryDelocalized electronDensity functional theoryHOMO/LUMOComputational chemistryMoleculePotential energy surfaceMolecular physicsCrystallographyOrganic chemistryNonlinear Optical Materials ResearchSynthesis and biological activityStructural and Chemical Analysis of Organic and Inorganic Compounds