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Title

SUBSTITUTION EFFECTS ON PRODUCING 3-ALKYL-8-SUBSTITUTED-3- H-IMIDAZO[4,5-A] ACRIDINE-11-CARBONITRILE, DFT STUDY

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Abstract

 IN THIS PAPER, THE EFFECT OF SUBSTITUTIONS IN POSITIONS3 AND 8 IN THE PRODUCING OF 3-ALKYL-8- SUBSTITUTED-3H-IMIDAZO[4,5-A]ACRIDINE-11-CARBONITRILE AS PHARMACEUTICAL COMPOUNDS, BASED ON THE VALUABLE THERMODYNAMIC AND KINETIC INFORMATION, EMPLOYING DFT(DENSITY FUNCTIONAL THEORY) STUDY AND PCM MODEL (POLARIZABLE CONTINUUM) FOR CONSIDERING SOLVENT EFFECTS, HAVE BEEN FULLY INVESTIGATED. IN ADDITIONAL, CALCULATIONS IN THE GAS PHASE, SUBSTITUTION EFFECTS AND STABILITY OF ALL SPECIES IN METHANOL WERE DISCUSSED COMPLETELY. THE EFFECT OF METHANOL AS A POLAR SOLVENT REDUCED THE ACTIVATION ENERGY FOR THE FINAL STEP (LOSING H2O) AND FIRST STEP (TAUTOMERIZATION), WHILE INCREASED EACT IN THE CYCLIZATION STEP, ALTHOUGH ALL SPECIES ARE MORE STABLE IN SOLUTION PHASE. SOLVENT EFFECT, ACTIVATION ENERGY AND FREE GIBBS ENERGY FOR ALL STEPS WERE DISCUSSED. ...

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