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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 1
BKCSDE 25(1)
January 20, 2004 

Geometrical Characteristics and Atomic Charge Variations of Pd(II) Complexes [Pd(L)Cl2] with an Axial (Pd
Jong Keun Park, Yong Guk Cho, Shim Sung Lee, Bong Gon Kim*
Atomic charge, Oxathia macrocycle, Density functional theory, Pd(II) complex, Axial (Pd-O) interaction
Geometrical structures of [Pd(L)Cl2] with oxathia macrocycles have been calculated using ab initio secondorder Moller-Plesset (MP2) and Density Functional Theory (DFT) methods with triple zeta plus polarization (TZP) basis set level. In optimized Pd(L)Cl2 complexes, Pd(II) locates at the center surrounded by a square planar array of two sulfurs on an oxathia macrocycle and two chlorides. The endo-Pd(II) complexes with an axial (PdO) interaction are more stable than the exo-Pd(II) complexes without the interaction. In the endo-Pd(II) complexes, the atomic charge of the oxygen atom moves to Pd(II) via the axial (PdO) interaction and then, the charge transfer from Pd(II) to the S-atoms occurs stepwise via π-acceptors of the empty d-orbitals.
85 - 89
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