Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer
S. J. Jenepha Mary, Mohd Usman Mohd Siddique, Sayantan Pradhan, Venkatesan Jayaprakash, C. James
2020Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy42 citationsDOIOpen Access PDF
Topics & Concepts
Natural bond orbitalChemistryIntermolecular forceIntramolecular forceHydrogen bondMoleculeCrystallographyDensity functional theoryAcetamideMolecular geometryMolecular orbitalComputational chemistryStereochemistryOrganic chemistryNonlinear Optical Materials ResearchSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds