Record number :
Title of article :
Density functional theory studies on decomposition of ethyl-palladium complexes: an important role of cationic species
Author/Authors :
Rado Raharintsalama، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
From page :
To page :
Abstract :
Density functional theory calculations were applied to investigate the b-hydrogen-elimination of the ethyl-palladium complexes, cis-(Me3P)2(Et)PdHX, where X = Cl, Br or I, to form ethene and hydrido-palladium complexes. Effects of substitution of halogen ligands and coordination of solvent molecules on geometric parameters and energies were investigated. Studies on solvated reaction intermediates revealed the agostic ethyl-palladium complexes to be important in the decomposition processes of the ethyl-palladium complexes
Keywords :
Solvent effects , Cationic palladium complex , Density functional theory , Agostic palladium complex , b-Hydrogen-elimination
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
Link To Document :