9 research outputs found

    Atropisomerism at C ̶ N bonds: Structural conformations and vibrational spectral study of Iminothiazoline Derivatives with density functional theoretical optimizations

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    The isolation of the pair atropisomers of the both iminothiazoline derivatives and the spectroscopic analytical of the compound have been computed using B3LYP/6-31G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational frequencies was studied in this paper

    Computer-Aided Drug Design Applied to Secondary Metabolites as Anticancer Agents

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