Substitution effects’ on stability and activation energies for producing 3-alkyl-8-substituted-3H-imidazo[4,5-a]acridine- 11-carbonitrileas pharmaceut - پروژه ها

Substitution effects’ on stability and activation energies for producing 3-alkyl-8-substituted-3H-imidazo[4,5-a]acridine- 11-carbonitrileas pharmaceut

In this paper, the effect of substitutions in positions3 and 8 in the producing of 3-alkyl-8substituted-3H-imidazo[4,5-a]acridine-11-carbonitrile as pharmaceutical compounds, based onthe valuable thermodynamic and kinetic information, employing DFT(Density FunctionalTheory) study and PCM model (polarizable continuum) for considering solvent effects, havebeen fully investigated.In additional, calculations in the gas phase, substitution effects and stability of all species inmethanol were discussed completely.The effect of methanol as a polar solvent reduced the activation energy for the final step (losingH2O) and first step (tautomerization), while increased Eact in the cyclization step, although allspecies are more stable in solution phase.Based on theoretical calculations the final step…