Edge-Bridged Tetrahedral Geometry of Five-Coordinate d~0 Complexes, Relatives of the Bent [MCp_2L_3] Family: A Theoretical and Structure-Correlation Study

Thomas R. Ward; Hans-Beat Burgi; Francois Gilardoni

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Edge-Bridged Tetrahedral Geometry of Five-Coordinate d~0 Complexes, Relatives of the Bent [MCp_2L_3] Family: A Theoretical and Structure-Correlation Study

机译：五坐标d〜0配合物的弯曲的四面体的棱桥四面体几何，弯曲的[MCp_2L_3]家族的相对分子：理论和结构相关性研究

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The edge-bridged tetrahedral geometry of five-coordinate d~0 complexes [MD_2L_3] with strong π-donors D is analyzed with extended Huckel methodology as well as density functional theory. It is shown that this geometry, also encountered in bent metallocene systems [MCp_2L_3], can be considered as a distortion of a regular trigonal bipyramid arising from a second-order Jahn-Teller distortion of e' symmetry (in D_2h) and corresponds to a deformation along a reversed-Berry pathway.

机译：利用扩展的Huckel方法和密度泛函理论分析了具有强π供体D的五坐标d〜0配合物[MD_2L_3]的边缘桥四面体几何。结果表明，在弯曲的茂金属系统[MCp_2L_3]中也遇到过这种几何形状，可以认为是正则三角形双锥的形变，它是由e'对称性的二阶Jahn-Teller形变（在D_2h中）引起的，对应于反向贝里路径的变形。

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《Journal of the American Chemical Society》 |1997年第49期|p.11974-11985|共12页
作者
Thomas R. Ward; Hans-Beat Burgi; Francois Gilardoni;
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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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正文语种 eng
中图分类化学;
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Edge-Bridged Tetrahedral Geometry of Five-Coordinate d~0 Complexes, Relatives of the Bent [MCp_2L_3] Family: A Theoretical and Structure-Correlation Study

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