A fost studiat computaţional mecanismul termodinamic de formare a semicarbazonelor, prin metoda ab initio, utilizând setul de bază 6-31G. Mecanismul general al reacţiei se desfăşoară prin două tranziţii şi includ două trepte consecutive bimoleculare. S-a propus de a studia teoretic prima stare de tranziţie ST1, care este caracterizată printr-o energie de activare egală cu 61,50 kcal/mol. De asemenea s-a determinat caracterul termodinamic general al reacţiei, care este unul endotermic, cu valoarea energiei totale 87,85 kcal/mol. Studiul curent încearcă să furnizeze informaţii în acest domeniu prin utilizarea metodelor teoretice şi de calcul.

The thermodynamic mechanism of semicarbanzone formation was studied computationally, using the ab initio method with the 6-31G base set. The general mechanism of the reaction occurs through two transitions and includes two consecutive bimolecular steps. It has been proposed to study theoretically the first transition state ST1, which is characterized by an activation energy equal to 61.50 kcal/mol. Also determined was the general thermodynamic character of the reaction, which is an endothermic one, with the total energy value 87.85 kcal / mol. The current study attempts to provide information in this area by using theoretical and computational methods.