Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1406062 | Journal of Molecular Structure | 2010 | 6 Pages |
Abstract
The title compound, 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid (C24H18N2O4), was prepared from the reaction of 4-methoxyphenylhydrazine with 4-benzoyl-5-phenyl-2,3-dihydro-2,3-furandione, in good yield (63%), and characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction (XRD) and elemental analysis. The compound crystallizes in the monoclinic space group P 21/c with a = 10.9369 Ã
, b = 8.6306 Ã
, c = 23.7823 Ã
and β = 102.461°. Moreover, the molecular geometry from X- ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-31G(d) basis set. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction. İn addition to, molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) were executed by the B3LYP/6-31G(d) and PBEPBE/ 6-31G(d) method, respectively.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Sibel Demir, Muharrem Dinçer, Elif Korkusuz, Ä°smail Yıldırım,