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

Autor:	Cengiz Arıcı, Taner Arslan, Ertan Şahin, Mustafa Saçmacı, Ş. Hakan Üngören, Fatma Kandemirli
Rok vydání:	2009
Předmět:	chemistry.chemical_classification Reaction mechanism Phosphorus Organic Chemistry chemistry.chemical_element Crystal structure Biochemistry Medicinal chemistry Inorganic Chemistry chemistry Organic chemistry Molecule Single crystal Alkyl Basis set Natural bond orbital
Zdroj:	Phosphorus, Sulfur, and Silicon and the Related Elements. 184:2877-2890
ISSN:	1563-5325 1042-6507
DOI:	10.1080/10426500802591481
Popis:	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.
Databáze:	OpenAIRE
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