Geometrical Characteristics and Reactivities of Tetracoordinated Pd Complexes: Mono- and Bidentate Ligands and Charged and Uncharged Ligands 


Vol. 29,  No. 3, pp. 627-640, Mar.  2008
10.5012/bkcs.2008.29.3.627


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  Abstract

The geometrical structures, atomic charges, and relative energies of tetracoordinated Pd complexes [PdC3Z (Z = Cl-, Br-, OH-, 2O, N3, P3), PdCl2Z2 (Z = Br-, OH-, 2O, N3, P3), Pd2X (Z = Cl-, OH-, 2O, N3, P3; X = oxalate, 2-CC2-), and PdZ2Y (Z = Cl-, OH-, 2O, N3, P3; Y = succinate, C2-CHCHC2-)] and the ligand exchange reactions of the Pd complexes were investigated using the ab initio second order Moller-Plesset perturbation (MP2) and Density Functional Theory (DFT) methods. The geometrical characteristics of the tetracoordinated Pd(II) complexes with mono- and bidentate ligands, the effects of the atomic charges for the charged and uncharged ligands, the (z2-π ) interactions between the d2-orbital of Pd(II) and the π -orbital of bidentates, and the relative stabilities between the isomers of PdCl2Z2 and PdZ2Y were investigated in detail. The potential energy surfaces for the ligand exchange reactions used for the conversions of {[PdC2(N3)2] + 2O} to {[PdCl(N32(2O)]+ + Cl-} and {[PdC2(P32] + 2O} to {[PdCl(P32(2O)]+ + Cl-]} were investigated. The geometrical structure variations, molecular orbital variations (HOMO and LUMO), and relative stabilities for the ligand exchange processes were also examined quantitatively.

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  Cite this article

[IEEE Style]

J. Yoo, D. Ha, J. S. Kim, B. G. Kim, J. K. Park, "Geometrical Characteristics and Reactivities of Tetracoordinated Pd Complexes: Mono- and Bidentate Ligands and Charged and Uncharged Ligands," Bulletin of the Korean Chemical Society, vol. 29, no. 3, pp. 627-640, 2008. DOI: 10.5012/bkcs.2008.29.3.627.

[ACM Style]

Jin-seon Yoo, Dong-su Ha, Jae Sang Kim, Bong Gon Kim, and Jong Keun Park. 2008. Geometrical Characteristics and Reactivities of Tetracoordinated Pd Complexes: Mono- and Bidentate Ligands and Charged and Uncharged Ligands. Bulletin of the Korean Chemical Society, 29, 3, (2008), 627-640. DOI: 10.5012/bkcs.2008.29.3.627.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949