Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method
Table 1
Calculated bond lengths (angstroms) and bond angle (degrees) for lupeol and lupenone, which were optimized at the Oniom (B3LYP/6-31G: PM3) methods.
| Lupeol | Bond lengths | Oniom (B3LYP/6-31G: PM3) |
| (C–C) | 1.487–1.577 | (C=C) | 1.333 | (C–H) | 1.085–1.133 | (C–O) | 1.415 | (O–H) | 0.952 |
| Bond angles | Oniom (B3LYP/6-31G: PM3) |
| (C–C–C) | 101.77–115.51 | (C–C=C) | 121.97–122.51 | (C–C–H) | 107.11–112.12 | (C–O–H) | 106.02 | (C–C–O) | 107.61–113.37 | (C=C–H) | 121.22–123.46 | (H–C–H) | 105.341–115.30 |
| Lupenone | Bond lengths | Oniom (B3LYP/6-31G: PM3) |
| (C–C) | 1.502–1.580 | (C–H) | 1.098–1.121 | (C=O) | 1.215 | (C=C) | 1.345 |
| Bond angles | Oniom (B3LYP/6-31G: PM3) |
| (C–C–C) | 101.46–125.97 | (C–C–H) | 104.15–112.67 | (C–C=O) | 120.92–122.47 | (H–C–H) | 104.52–107.26 | (C=C–C) | 120.48–130.21 |
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