A New Method for the Preparation of Pyridazine Systems: Experimental Data and Semiempirical PM3 Calculations

Authors : Dilek ÜNAL, Emin SARIPINAR, Yunus AKÇAMUR

Pages : 691-701

View : 21 | Download : 12

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The reactions of 4-benzoyl-5-phenyl-2,3-furandione insert ignore into journalissuearticles values(1a); and 4-insert ignore into journalissuearticles values(4-methoxybenzoyl);-5-insert ignore into journalissuearticles values(4-methoxyphenyl);-2,3-furandione insert ignore into journalissuearticles values(1b); with acyl hydrazines insert ignore into journalissuearticles values(2); insert ignore into journalissuearticles values(namely hydrazides); are reported. From these reactions, novel pyridazinone systems insert ignore into journalissuearticles values(3a-g); are obtained as well as the cyclization product of 3g at high temperature insert ignore into journalissuearticles values(4);. The electronic properties and conformational parameters for these molecules, such as bond lengths, bond angles, torsion angles and atom charges, are calculated with a semiempirical PM3 method. In order to determine the mechanism of the reaction between the model furandion insert ignore into journalissuearticles values(R1); and formic hydrazide insert ignore into journalissuearticles values(R2);, the electronic properties, conformational parameters and imaginary frequencies of the reactants, transition states and intermediates are calculated at the same level of theory as well.
Keywords : Hydrazide, furandione, pyridazine, semiempirical, PM3