抽象的

Investigation Study of Transition State for Synthesis New Schiff Base Ligands of Isatin Derivatives

Ebtihal K. Kareem, Abbas A-Ali Drea and Sajid M. Lateef

Quantum calculation methods have been used to estimate the real transition states of synthesis new Schiff base ligands derivative from Isatin using semiemperical calculation methods. Optimized structures and vibration spectrum have been calculated to the prepared compounds, that’s compared with their practical data. Theoretical study of transition states have been done to investigate the real transition state of reaction through zero point energy, total binding energy and first imaginary frequency. Three suggested transition states have been proposed into the reaction of 4-DMIA with 2-hydroxy amine. They found the second transition state is real transition state than other proposed, due their energetic values. Suggestion of six transition states to the reaction of DMAA with Isatin. Good agreements has been found between the experimental and theoretical data for the synthetic products, likes[(3E)-3-[3-(2-hydroxy phenylimino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino]indolin-2-one] and [(3E)-3-[3- (3-amino phenylimino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino]indolin-2-one] as final products.