DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone
Antony Danish Isravel, Jebasingh Kores Jeyaraj, Sasitha Thangasamy, Winfred Jebaraj John
Topics & Concepts
Natural bond orbitalChemistryHOMO/LUMOvan der Waals forceSteric effectsHydrogen bondMoleculeComputational chemistryDensity functional theoryStereochemistryOrganic chemistryMolecular Junctions and NanostructuresPhotochemistry and Electron Transfer StudiesElectrochemical Analysis and Applications