DFT study on the mechanism of the For mation of Monoden tate Acetate Comple x of Pallad ium(II)

There are few investigations of reactions between square planar Pd(II) centers and carbo xylic acids/carboxylates in aqueous solution. Shi and Eldi ng [۱] described studies of equilibria and kineti cs for complex formati on between [ Pd ( H ۲O )۴ ] ۲ and ac etic, propionic, and gl ycolic acids, with the ai m to elucidate the reaction mechanism. Kineticsand equilib ria for reversible formation of ۱:۱ monodentat e complexes between [ Pd ( H ۲ O ) ] ۲ and acetic, propionic , and ۴ glycolic acid (RCOOH) ac cording to the equatio n (۱) wer e studied as a functi on of temperature and pressure in a n aqueous medium [۱]: [ Pd( H ۲ O ) ] ۲  RCOOH  [ Pd ( H ۲ O ) OOCR ] ۲  H ۳ O ( ۱) ۴ ۳ In this work,the mechanism of the Formation of Monodentate Acet ate Compl ex of Palladium(II) has been studied using den sity function al methods.. Comp utational details:All o f thepresen t calculations have been performed with the B۳LYP [۲ ] hybrid d ensity functional level using the G۰ ۹ package. The ۶-۳۱۱+ G(d,p) basis set was employed except for Pd atom, in which the LANL۲ DZ [۳] basis set was used with including effective core potential functions. The gas phase optimized geo metries used to apply t he solvent effects, whe re the valuab le PCM [۴] model was employed.

کلیدواژه ها:

Monodentate Acetate Comple x ، Mechanism ، Palladium ، Density functional t heory