|Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra|
; Huang, SX
; Zhao, QS
|Source Publication||J. Phy. Chem. A
|Abstract||Geometry optimization and gauge including atomic orbitals (GIAO) C-13 NMR chemical shifts in chloroform solvent calculated at the level of MPWIPW91/6-31G(d,p) were applied to przewalskins A (3) and B (4), which are novel diterpenoids with a 6/6/7 carbon ring skeleton. The good linear correlations between the calculated and experimental C-13 NMR chemical shifts indicated the reliability of the computational method. This method was employed to the structural revision of natural product hassananes (1), which was reassigned to 2 with a similar skeleton as przewalskins A (3) and B (4). Furthermore, the UV-vis absorption spectra in gas phase and solvents were also predicted in order to further support our structure revision of hassananes.|
; Molecular & Chemical
Yang, J,Huang, SX,Zhao, QS. Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra[J]. J. Phy. Chem. A,2008,112(47):12132-12139.
Yang, J,Huang, SX,&Zhao, QS.(2008).Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra.J. Phy. Chem. A,112(47),12132-12139.
Yang, J,et al."Structure Revision of Hassananes with Use of Quantum Mechanical C-13 NMR Chemical Shifts and UV-Vis Absorption Spectra".J. Phy. Chem. A 112.47(2008):12132-12139.
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