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Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method

Aysha Fatima, Meenakshi Singh, Neha Agarwal, Indresh Verma, Ray J. Butcher, Nazia Siddiqui, Saleem Javed

2021Journal of Molecular Liquids36 citationsDOI

Topics & Concepts

Natural bond orbitalChemistryHyperpolarizabilityMoleculeDensity functional theoryFukui functionIntermolecular forceComputational chemistryCrystallographyChemical shiftAtoms in moleculesBasis setMolecular orbitalPhysical chemistryElectrophileOrganic chemistryPolarizabilityCatalysisNonlinear Optical Materials ResearchSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds
Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method | Litcius