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CpCl(PH_3)Os(HC≡CH)络合物中的炔基配体异构化的理论研究 被引量：1

DFT Study of Alkyne to Vinylidene Rearrangements in CpCl(PH_3)Os(HC≡CH)
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摘要 利用密度泛函理论首次研究了CpCl(PH3)Os(HC≡CH)中的乙炔到乙烯叉配体的异构化过程.对该体系的异构化过程提出了几条可能的反应机理:一条是包含1,2-H转移的机理;还有两条是发生1,3-H转移,但是这两条机理中的1,3-H转移的过渡态结构不同.上述三条机理都是属于分子内氢转移的异构化路径.第四条是双分子间氢转移的机理.通过理论研究,给出了上述各反应路径的势能面图.研究结果表明,对该模型化合物,双分子间氢转移的机理具有较低的反应势垒,因此是可能的反应通道. The alkyne to vinylidene isomerization in Cp（ PMe3 ）ClOs（ HC ≡ CH） has been investigated by DFY. Four possible rearrangement pathways have been proposed. One is through 1,2-hydrogen shift from Cα to Cβ within the acetylene unit. Two 1,3- hydrogen transform pathways are calculated. The fourth pathway involves intermolecular hydrogen transformation. Compared four pathways, the conclusion is that the intermolecular hydrogen transformation is reasonable.
作者 赵晓冉 毕璇璇 孔晓健 谢清明 赵燕云 毕思玮
机构地区 曲阜师范大学化学科学学院
出处 《曲阜师范大学学报（自然科学版）》 CAS 2008年第3期79-84,共6页 Journal of Qufu Normal University(Natural Science)
基金 国家自然科学基金(20473047) 曲阜师范大学研究基金(xj0604)
关键词 密度泛函理论 乙炔配体 乙烯叉配体 异构化 锇配合物 density functional theory alkyne vinylidene isomerization osmium complex
分类号 O614 [理学—无机化学]
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参考文献13

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共引文献3

同被引文献16

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引证文献1

曲阜师范大学学报（自然科学版）
2008年 第3期

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