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Berberine alkaloid: Quantum chemical study of different forms by the DFT and MP2 methods |
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| Authors: | V.I. Danilov V.V. Dailidonis D.M. Hovorun N. Kurita Y. Murayama T. Natsume A.I. Potopalsky L.A. Zaika |
| Affiliation: | aInstitute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Zabolotny Street, Kyiv-143, 03143, Ukraine bBogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, 14b Metrologichaskaya Street, Kyiv-143, 03143, Ukraine cDepartment of Knowledge-based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi 441-8580, Japan |
| Abstract: | The stable structures and electronic properties for the berberine cation as well as possible ammonium, carbinol and amino-aldehyde forms of protoberberine salts in the presence of hydroxyl ions were investigated by the B3LYP/6-31G(d,p) and MP2/6-31++G(d,p) methods. The geometry optimizations by both methods lead to the nonplanar propeller-twisted and buckled structure for the all forms. The obtained bond lengths and bond angles agree with the experimental values. The comparison of total energies elucidates that the amino-aldehyde form is the most preferable tautomer in gas phase, while the carbinol form is less stable. The least stable tautomer is the ammonium form. |
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