DFT study on the mechanism for formation of olefin complexes in the re action between pall adium(II) and maleic acid

Complex formation between Pd( H ۲ O )۴۲+ and maleic acid has been studied at ۲۵ °C and ۲.۰ ۰ M ionic strength in acidic aqueous solutio n [۱]. The maleic acid molecule, having a cis configur ation, may act as an am bidentate nucleophile t hrough its two carboxy lic groups as well as t hrough its C=C double bond. This p roperty hel ps to stabiliz e the reacti on product. In this wor k, using the quantum m echanics, the mechanism of reaction between Pd ( H ۲O )۴۲+ and maleic acid was investigated.Computational deta ils:All of t he present c alculations have been performed with the B ۳LYP [۲] hybrid density function al level using the G۰۹ package. The ۶-۳۱۱+G(d,p) basis set was employ ed except for Pd atom, in which the LANL ۲DZ [۳] basis set was used with including effective core potential functions. The gas ph ase optimiz ed geometries used to apply the so lvent effects, where the valuable PCM [۴] mo del was employed.

کلیدواژه ها:

Olefin c omplexes ، M echanism ، Palladium ، D ensity functional theor y