Theoretical investigations on structural, spectral, NBO, NLO and topology exploration (AIM, ELF, LOL, RDG) of piperazine-2,5-dione oxalic acid monohydrate
Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, S. Balachandran
Topics & Concepts
Natural bond orbitalChemistryHyperpolarizabilityIntramolecular forceComputational chemistryDensity functional theoryIntermolecular forceHydrogen bondMoleculeBasis setMolecular orbitalPiperazinePolarizabilityStereochemistryOrganic chemistryNonlinear Optical Materials ResearchFree Radicals and AntioxidantsMetal complexes synthesis and properties