| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7806765 | Journal of Molecular Structure | 2018 | 31 Pages |
Abstract
Steviol is a main core-structure of the glycosides in Stevia Rebaudiana. The geometry optimization is carried out for steviol using the B3LYP with 6-311++G (d,p) basis set. The complete structural analysis such as electronic characterization, HOMO and LUMO, DOSs, Molecular Electronic Potential (MEP), contour map, Natural Bond Orbital (NBO) as well as NMR, UV-Vis and IR assignments are performed and discussed with details for mentioned molecule.
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Authors
Morteza Rouhani,