engleski

Computational study on pyrrolo-guanidines

A series of novel pyrrolo-guanidinobenzenes possessing guanidine moiety was investigated computationally employing HF and DFT methods. These results were compared to variously substituted pyrroles. The influence of guanidine substituents on the cycloaddition reactivity of pyrroles was investigated in ground and transition state at the B3LYP/6-31G* level. Model Diels-Alder reaction of pyrrologuanidines with ethylene was studied and activation barriers estimated. Furthermore, the basicities of novel compounds were also evaluated and correlations with cycloaddition reactivity established.

DFT; HF; Diels-Alder reaction; activation energies; basicity

nije evidentirano