Ab initio study and its comparison with x-ray crystal structure of 4-[1-(4-chloro-phenylamino)-ethyl]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one

Abstract

The ab initio calculation of the title compound was carried out at HF as well as DFT level of theory. The full geometry optimization of the ligand was carried out using 6-31G(d) basis set. The results obtained were correlated with the single crystal X-ray data, also show close resemblance between these two. The influence of electron correlation effects also was studied by carrying out geometry optimization at the MP2 level. The attempts were also made to ascertain the most stable tautomer of the said compound.