Theoretical Study on 5-hydroxy-7,4′-dimethoxyflavanone
- Received Date: 2005-07-05
- 5-hydroxy-7,4′-dimethoxyflavanone, Artemisia Ordosica Kraschen, 1H and 13CNMR, Absolute configuration, ab initio and density functional theory(B3LYP) /
Abstract: Geometries of 5-hydroxy-7, 4′-dimethoxyflavanone abtained from Artemisia Ordosica Kraschen were calculated theoretically by both ab initio (Hartree-Fock) and density functional theory(B3LYP). The 1H and 13C-NMR of the compounds were also calculated using the GIAO (gauge-independent atomic orbital)method. Statistical error analysis for the theoretically predicted δH and δC values versus those experimentally observed for the compounds was discussed. The results show that the atom H at C(2) is β-H, so the absolute configuration of the compound is the S conformer.
|Citation:||Li Mingjing, Zhang Jinglai, Zhao Dongbao, Liu Xiuhua, Wang Hanqing. Theoretical Study on 5-hydroxy-7,4′-dimethoxyflavanone[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 918-930. doi: 10.1088/1674-0068/18/6/918-930|