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-pyrazo l-3-one

作者：Jadeja RN^*; Shirsat RN; Suresh E

来源：Structural Chemistry, 2005, 16(5): 515-520.

DOI：10.1007/s11224-005-5112-y

• acyl pyrazolone
• ab initio claculation
• X-ray structure
• AM1
• DFT

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 reported in this paper, shows 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.

• 出版日期2005-10
• 单位海洋化工研究院有限公司