Bulletin of the Korean Chemical Society

  • 제25권1호
  • /
  • Pages.85-89
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  • 2004
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Geometrical Characteristics and Atomic Charge Variations of Pd(II) Complexes [Pd(L)Cl2] with an Axial (Pd·O) Interaction

  • Park, Jong-Keun (Central Laboratory, Pusan National University) ;
  • Cho, Yong-Guk (Department of Chemistry Education, Gyeongsang National University) ;
  • Lee, Shim-Sung (Department of Chemistry and Research Institute of Natural Science, Gyeongsang National University) ;
  • Kim, Bong-Gon (Department of Chemistry Education, Gyeongsang National University)
  • 발행 : 2004.01.20
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초록

Geometrical structures of [Pd(L)$Cl_2$] 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)$Cl_2$ 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 (Pd${\cdots}$O) 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 ($Pd{\cdots}$O) interaction and then, the charge transfer from Pd(II) to the S-atoms occurs stepwise via ${\pi}$-acceptors of the empty d-orbitals.

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