عنوان المقالة: دراسة نظرية للحالة الانتقالية لتحضير قاعدتي شف جديدة مشتقة من الازاتين INVESTIGATION STUDY OF TRANSITION STATE FOR SYNTHESIS NEW SCHIFF BASE LIGANDS OF ISATIN DERIVATIVES
ابتهال كاظم كريم و ا .د. عباس عبد علي دريع و ا.د. ساجد محمود لطيف
English Authors
EBTIHAL K. KAREEMa , ABBAS A-ALI DREA* and SAJID M. LATEEFb
Abstract
دراسة نظرية في دراسة الحالات الانتقالية لقواعد شيف جديدة بواسطة برنامج الهايبركم
Abstract
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
الاستاذ الدكتورة ابتهال كاظم كريم حمزة دوش | Prof. Dr.Ibtihal Kadhim Kareem Hamza dosh | 4668