Synthesis, spectroscopic elucidation (FT-IR, FT-Raman, UV–vis), quantum chemical computation (PES, FMO, HOMO–LUMO, MEP, NLO, Hirshfeld) and molecular docking studies on 2-thiophenecarboxamide crystal
G. Theophil Anand, M. Sivasubramanian, I. Manimehan, A. Ruby, R. Abinayashri, R. K. Asmitha
Topics & Concepts
ChemistryPolarizabilityHOMO/LUMOComputational chemistryIonization energyMolecular geometryIntermolecular forcePolarizable continuum modelElectron affinity (data page)Basis setDensity functional theoryCrystallographyMoleculeIonizationOrganic chemistrySolvationIonNonlinear Optical Materials ResearchMetal complexes synthesis and propertiesCrystallography and molecular interactions