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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Relative Stability and Axial (A…PdII ) Interaction of Tetracoordinate Pd([9]aneB2 A)L2 Complexes

등록일
2012년 2월 13일 12시 53분 30초
접수번호
0163
발표코드
PHYS.P-289 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
곽옥금, 최호준, 윤용진1, 구인선, 김봉곤, 박종근
경상대학교 화학교육과, Korea
1경상대학교 화학과, Korea
The relative stability and the orbital interactions for the equatorial coordination bond of macrocyclic [9]aneB2 A tridentates to PdL2 and the axial (soft A…PdII ) interaction in tetracoordinate endo-Pd([9]aneB2 A)L2 complexes were investigated using B3P86/lanl2DZ for Pd and 6-311+G** for other atoms. The relative stability of some Pd([9]aneB2 A)L2 isomers is dependent on the axial (A…PdII ) interaction and the electronic properties of the soft A (or hard B) and electron-rich trans-L ligand. The unstable tetracoordinate Pd([9]aneB2 A)L2 type without axial (A…PdII ) interaction easily converted to the more stable Pd([9]aneBAB)L2 . The equatorial or axial directionality for the binding A (or B) site that were coordinated to the Pd center was dependent upon the relative Pd affinity of the soft A (or hard B) donor. The pentacoordinate endo-Pd([9]aneB2 A)L2 complex with the fifth axial (soft A-PdII ) bond was stably optimized under the restricted condition. The equatorial and axial (A…PdII ) orbital interactions for the coordination bonds of [9]aneB2 A to PdL2 as well as the bridging role of the partially unfilled 3a1g (5s)-orbital for the induction effect of L have been described in detail.

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