DFT study on the reaction mechanism of isocyanide and diamethyl acetylendicarboxlate with 1,3-dimethylbarbituricacide

Isocyanides are stable organic compounds with an extraordinary functional group and aformally divalent carbon atom. This unusual valence structure and reactivity have beendiscussed for over one century. One of the classic themes in the chemistry of isocyanides isrelated to the heterocycle synthesis. This is the reaction with nucleophiles and electrophiles atthe carbon atom. isocyanides are recognized as useful building blocks in organic synthesisand in polymer science [1]. MCRs are fundamental to both combinatorial chemistry anddiversity-oriented synthesis and have, thus, been of central importance in the development ofmodern synthetic methodology for pharmaceutical and drug discovery research [2-4]. Weattempt to explore the mechanism of the reaction of 2,6-dimethylphenyl isocyanid anddiamethyl acetylenedicarboxylate with 1,3-dimethylbarbituricacide Fig.1.