Spectroscopic, quantum chemical, QTAIM analysis, molecular dynamics simulation, docking studies and solvent effect of pyridin-2-yl oxyacetic acid herbicide and its derivatives
N. Suma, D. Aruldhas, I. Hubert Joe, A. Ronaldo Anuf, B.S. Arun Sasi
Topics & Concepts
ChemistryNatural bond orbitalHydrogen bondMolecular dynamicsIntramolecular forceConformational isomerismComputational chemistryDensity functional theoryPotential energy surfaceAtoms in moleculesMonomerMoleculeCrystallographyPhysical chemistryStereochemistryOrganic chemistryPolymerNonlinear Optical Materials ResearchMetal complexes synthesis and propertiesChemical synthesis and pharmacological studies