Structure and Conformational Equilibrium in Substituted [(#eta#~4-butadiene)Fe(CO)_3] Complexes: A Density Functional Study

Oscar Gonzalez-Blanco; Vicenc Branchadell; Rene Gree

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Structure and Conformational Equilibrium in Substituted [(#eta#~4-butadiene)Fe(CO)_3] Complexes: A Density Functional Study

机译：[（＃eta＃〜4-丁二烯）Fe（CO）_3]配合物的结构和构象平衡：密度泛函研究

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The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(#eta#~4-butadiene)Fe(CO)_3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron-butadiene bond, and the role played by the metal in the conformational preferences is discussed.

机译：通过密度泛函计算研究了[（＃η＃〜4-丁二烯）Fe（CO）_3]的几种羰基和烯烃取代的衍生物中与C-C旋转相对应的能谱。 s-顺式和s-反式构象之间的能量差显示与在几个反应中实验观察到的非对映选择性具有极好的相关性。通过分析铁-丁二烯键已合理化了这些能量差异，并讨论了金属在构象偏好中的作用。

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《Chemistry: A European journal》 |1999年第6期|共6页
作者
Oscar Gonzalez-Blanco; Vicenc Branchadell; Rene Gree;
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正文语种 eng
中图分类化学;应用化学;
关键词
asymmetric synthesis; conformation analysis; density functional calculations; iron; nucleophilic additions;

机译：不对称合成;构象分析;密度泛函计算;铁;亲核加成;

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机译：[（＃eta＃〜4-丁二烯）Fe（CO）_3]配合物的结构和构象平衡：密度泛函研究
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Structure and Conformational Equilibrium in Substituted [(#eta#~4-butadiene)Fe(CO)_3] Complexes: A Density Functional Study

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