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

Jadeja, R.N.; Shirsat, R.N.; Suresh, E.

dc.contributor.author	Jadeja, R.N.
dc.contributor.author	Shirsat, R.N.
dc.contributor.author	Suresh, E.
dc.date.accessioned	2015-06-03T08:28:03Z
dc.date.available	2015-06-03T08:28:03Z
dc.date.issued	2005
dc.identifier.citation	Structural Chemistry. 16(5); 2005; 515-520.	en_US
dc.identifier.uri	http://dx.doi.org/10.1007/s11224-005-5112-y
dc.identifier.uri	http://irgu.unigoa.ac.in/drs/handle/unigoa/1716
dc.description.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.	en_US
dc.publisher	Springer Verlag (Germany)	en_US
dc.subject	Chemistry	en_US
dc.title	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	en_US
dc.type	Journal article	en_US
dc.identifier.impf	y