Research Article
Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study
Table 2
Calculated energy values for strictosidine in methanol using B3LYP/6-31G(d) and B3LYP/6-311++G(2d,p).
| Basis set | B3LYP/6-31G(d) | B3LYP/6-311++G(2d,p) |
| Energy (a.u.) | −1835.80 | −1836.39 | Dipole moment | 5.30 Debye | 5.50 Debye | (eV) | −5.28 | −5.60 | (eV) | −0.83 | −1.19 | (eV) | 4.45 | 4.40 | (eV) | −5.89 | −6.20 | (eV) | −0.18 | −0.62 | (eV) | 5.71 | 6.80 | Hardness () | 2.22 | 2.20 | Chemical potential () | −3.06 | −3.40 | Electronegativity () | 3.06 | 3.40 | Electrophilicity index () | 2.11 | 2.63 | Nucleophilicity index (N) | 5.82 | 5.91 |
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