Distribution of ligands in polynuclear palladium complexes: DFT study of isomerism of Pd4(L)4(RCO2)4 (L = CO,CH2, NO) complexes期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

按检索

Distribution of ligands in polynuclear palladium complexes: DFT study of isomerism of Pd4(L)4(RCO2)4 (L = CO,CH2, NO) complexes

Authors:	Shishilov O N Akhmadullina N S Flid V R

Institution:	1.M. V. Lomonosov Institute of Fine Chemical Technologies, MIREA - Russian Technological University, 86 prosp. Vernadskogo, 117561, Moscow, Russian Federation ;2.A. A. Baikov Institute of Metallurgy and Material Science of the Russian Academy of Sciences, 49 leninsky prosp., 119991, Moscow, Russian Federation ;

Abstract:	Structural isomerism of the Pd₄(L)₄(RCO₂)₄ (L = CO, CH₂, NO; R = CC1₃, CF₃, CH₃) complexes was studied in the framework of the density functional theory (DFT). Among the Pd₄(CO)₄(RCO₂)₄ and Pd₄(CH₂)4(RCO₂)₄ complexes the most stable were the isomers with alternate coordination of pairs of carbonyl and carboxylate ligands on the sides of a planar rectangular metal core. The isomers with the pairwise coordination of NO/RCO₂ on one side of the metal core are the most stable between the Pd₄(NO)₄(RCO₂)₄ complexes. The features of mutual coordination of ligands in polynuclear complexes of palladium are clarified using the obtained results.

Keywords:
本文献已被 SpringerLink 等数据库收录！