Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods
M. Thirunavukkarasu, G. Balaji, S. Muthu, S. Sakthivel, P. Prabakaran, Ahmad Irfan
Topics & Concepts
ChemistryNatural bond orbitalSolvationConformational isomerismDimerHydrogen bondComputational chemistryAqueous solutionSolventSolvent effectsMolecular dynamicsElectronic structurePhysical chemistryMoleculeDensity functional theoryOrganic chemistryFree Radicals and AntioxidantsNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer Studies