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, ŞEVKET; SAÇMACI, MUSTAFA; Arici, Cengiz; ŞAHİN, Ertan; ARSLAN, TANER; Kandemirli, Fatma

doi:10.1080/10426500802591481

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, cilt.184, sa.11, ss.2877-2890, 2009 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 184 Sayı: 11
Basım Tarihi: 2009
Doi Numarası: 10.1080/10426500802591481
Dergi Adı: PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.2877-2890
Atatürk Üniversitesi Adresli: Evet

Özet

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.