These have been made to study for reactivity and stability of heterocyclic molecules for the analysis of antiviral drugs against the new corona virus: COVID-19. HOMO and LUMO energy gap study supports the charge transfer possibility in molecule. The charge transfer properties of 5-chlorouracil have been analyzed using HOMO and LUMO level energy analysis. To help the analysis of vibrational modes, GAR2PED program has been used in the calculation of PEDs. Recorded experimental spectra for Raman and IR of 5-chlorouracil have been analyzed all fundamental vibrational modes using the outcome results of DFT at 6-311++G** of Gaussian 09 calculations and the GaussView 5.09. The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED.
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