New Heterocyclic Phosphorus Ylides: Synthesis, Crystal Structure, and Theoretical Calculation of Alkyl Substituted 3-(4-Benzoyl-1,5-diphenyl-2,3-dihydro-1H-pyrazol-3-yl)-3-oxo-2-(triphenylphosphoranylidene) Propanoates

ÜNGÖREN Ş. H., SAÇMACI M., Arici C., ŞAHİN E., ARSLAN T., Kandemirli F.

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol.184, no.11, pp.2877-2890, 2009 (SCI-Expanded) identifier identifier


Novel alkyl substituted 3-(4-benzoyl-1,5-diphenyl-2,3-dihydro-1H-pyrazol-3-yl)-3-oxo-2-(triphenylphosphoranylidene) propanoates (3) were synthesized from 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonylchloride (1) and alkyl (triphenylphosphoranylidene) acetates (2a-b). The synthesized compounds were characterized by elemental analysis, spectroscopic studies (3a-b), and single crystal X-ray diffraction (3a). The mechanism of the reaction between (1) and (2a) was studied by AM1, and the geometrical parameters of the studied molecules were also carried out in B3LYP methods with the standard 6-31G (d,p) basis set. NBO analysis were studied for 1 and 2a B3LYP methods with the standard 6-31G (d,p) basis set.