Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach – An antiviral agent
M. Sumithra, N. Sundaraganesan, K. Venkata Prasad, R. Rajesh, V. Vetrivelan, V. Ilangovan, Ahmad Irfan, S. Muthu
Topics & Concepts
ChemistryNatural bond orbitalHOMO/LUMOFukui functionMoleculeDensity functional theoryComputational chemistryThiopheneChemical stabilityMulliken population analysisCarboxylic acidBasis setOrganic chemistryCatalysisElectrophileNonlinear Optical Materials ResearchFree Radicals and AntioxidantsSynthesis and Characterization of Heterocyclic Compounds