THEORETICAL STUDY ON THE MULTICOMPONENT REACTION BETWEEN PHENANTHRIDINE AND DIMETHYLACTYLENEDICARBOXYLATE IN THE PERESENCE OF AROMATIC ALDEHYDES: INVESTIGATION OF THE REACTION MECHANISM

Multicomponent reactions (MCRs) are powerful tools in the modern drug discovery and development process as they allow rapid access to structural variation and complexity within single-step conversions. The features of such reactions include rapidity, diversity, efficiency, atom-economy, and environmental amiability. Because of these advantages, developing new MCRs with environmentally benign protocols has been recognized as one of the most important topics of synthetic chemistry. In this project, the mechanism of reaction between phenanthridine and dimethylactylenedicarboxylate in the peresence of benzaldehyde have been studied theoretically. Quantum mechanical computations were carried out to investigation that the best reaction path and stability of each structure.