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Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory

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Figure

Table 1. Some calculated (DFT) bond parameters of AA II.
Fig. 2. (a & b) MEP (molecular electrostatic potential) (c) ESP (electrostatic potential), and      (d) ED (Electron density) mapped on the isodensity surface from -5.5982 e-2 to +5.5982 e-2
Fig. 3. HOMO-LUMO plot of AA II in the gas phase.
Fig. 4. Observed and calculated FT-IR spectra between the ranges 400-3600 cm-1.
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