Quantum-chemical study of the structure and properties of molecule of the lupinine alkaloid derivative

Abstract

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.