Simin Narouei

[ 1 ] - Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol

The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...