عنوان المقالة: Consideration on the optimized molecular geometry of photochromic Salicylaldehyde-p-hydroxybenzoyl hydrazone molecule by semi-empirical molecular orbital method MOPAC/MINDO3
Souad AA Bin-Sasi, Mohamed S Attia, MSA Abdel-Mottaleb
الملخص الانجليزي
The azine (enol form) derived from the intramolecular hydrogen transfer of hydrazone (Heats of formations∆ H=-430 and-164 kJ for S0 and S1 states, respectively) is found to be as stable as, or more stable than, the hydrazone form (∆ H=-414 and 33 kJ for S0 and S1 states, respectively). Furthermore, net charges, electron density distributions, ionization potentials and bond orders have been computed. The results explain well the H-transfer mechanism.