Development of New Thiazole Complexes as Powerful Catalysts for Synthesis of Pyrazole-4-Carbonitrile Derivatives under Ultrasonic Irradiation Condition Supported by DFT Studies
Mahmoud Abd El Aleem Ali Ali El‐Remaily, Tarek El‐Dabea, Mohammed Alsawat, M.H.H. Mahmoud, Alia Abdulaziz Alfi, Nashwa M. El‐Metwaly, Ahmed M. Abu‐Dief
Abstract
O solvent. This catalytic protocol was confirmed by the density functional theory (DFT) study, which reflected the specific characteristics of such a complex. Logical mechanisms have been suggested for the successfully exerted essential physical parameters that confirmed the superiority of the Pd(II) complex in the catalytic role. Optical band gap, electrophilicity, and electronegativity features, which are essential parameters for the catalytic behavior of the Pd(II) complex, are based mainly on the unsaturated valence shell of Pd(II).
Topics & Concepts
CatalysisElectronegativityPyrazoleDensity functional theoryCombinatorial chemistryChemistryElectrophileReusabilityComputational chemistryMaterials scienceOrganic chemistryComputer scienceSoftwareProgramming languageMulticomponent Synthesis of HeterocyclesSynthesis and biological activitySynthesis and Biological Evaluation