QUANTUM-CHEMICAL STUDY OF THE STRUCTURE AND PROPERTIES OF MOLECULE OF THE LUPININE ALKALOID DERIVATIVE
Kopbalina K.B. Makhmutova A.S. Turdybekov D.M. Turdybekov K.M. Tolenova G.K.
2023E.A. Buketov Karaganda University Publish house
Eurasian Physical Technical Journal
2023#20Issue 4-4633 - 38 pp.
The paper presents the results of a quantum-chemical study of the molecule 1-((4-(3-methoxyphenyl)-1H-1,2,3-triazol-1-yl) methyl) octahydro-1H-quinolizine. The geometrical characteristics of this molecule obtained from quantum-chemical calculations have been analysed and compared with experimental data of X-ray diffraction analysis. According to the results of the conformational analysis carried out by rotation along the labile bonds C11-N12 and C7-C11, the most favourable conformational states of the molecule have been established. It is shown that the localisation of the boundary molecular orbitals falls on the 1-ethyl-4-(4-methoxyphenyl)-1H-1,2,3-triazole substituent at the C11 atom, which suggests its participation in the subsequent modification reactions carried out to find new biologically active substances.
conformational analysis , lupinin derivatives , quantum-chemical calculations , quinolizine derivatives , X-ray diffraction analysis
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Karaganda Buketov University, Karaganda, Kazakhstan
A. Saginov Karaganda Technical University, Karaganda, Kazakhstan
Karaganda Medical University, Karaganda, Kazakhstan
Altynsarin Arkalyk Pedagogical Institute, Arkalyk, Kazakhstan
Karaganda Buketov University
A. Saginov Karaganda Technical University
Karaganda Medical University
Altynsarin Arkalyk Pedagogical Institute
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