spectroscopic and ab-initio study of schiff base ligand 4-[(2-hydroxyethylamino)-methylene]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one光谱和从头开始研究席夫碱配体4 -[(2-hydroxyethylamino)亚甲基]5-methyl-2-p-tolyl-2 4-dihydro-pyrazol-3-one.pdf

Molbank 2006 /molbank/molbank2006/m512.ht Molbank 2006, M512 /molbank/ Spectroscopic and ab-initio study of schiff base ligand 4-[(2-hydroxy- ethylamino)-methylene]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one a b b Kiran R. Surati *, B. T. Thaker and Gavrang Shah aShri G. M. Bilakhia College of Applied Sciences, Veer Narmad South Gujarat University, Vapi (Gujarat), India. b Department of Chemistry, Veer Narmad South Gujarat University, Surat (Gujarat), India. e-mail: kiransurati@yahoo.co.in *Author to whom correspondence should be addressed Received: 6 July 2006 / Accepted: 18 July 2006 / Published: 1 December 2006 Key words: Pyrazolone Schiff base, 3D-modeling, tautomerism, Molecular structure Introduction Pyrazolone ring systems represent an important class of compounds [1] not only for their theoretical interest but also for their number of application in diverse area [2-6]. 1-Phenyl pyrazolone derivatives have interesting pharmacological properties as analgesic [7] antipyretic [8] and antiinflamatory agents [9]. The classes of chelating extractants which have received the most attention in recent years have the basic structure of pyrazole. Due to the above reasons we have take interest to synthesize this class of ligands [10], and take interest of their spectroscopic as well as theoretical study. The electronic structure of the Schiff base ligand (III) was optimized using 6-311G basis set at HF level ab-initio studies. The attempt was made to predict the coordinating atoms of the ligand. The electron correlation at MP2 level was al