Theoretical study of the rhenium-alkane interaction in transition metal-alkane σ-complexes
Theoretical study of the rhenium-alkane interaction in transition metal-alkane σ-complexes
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DOI：
10.1073/pnas.0610295104
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发表时间：
2007-04-24
影响因子：
11.1
通讯作者：
Head-Gordon, Martin
中科院分区：
文献类型：
--
作者：
Cobar, Erika A.;Khaliullin, Rustam Z.;Head-Gordon, Martin
计算了[CpRe（CO）（2）]（烷烃）和[（CO）（2）M（C5 H4）C C（C5 H4）M（CO）（2）]（烷烃）的金属-烷烃结合能，其中M = Re或Mn.计算的结合能被发现增加金属-烷烃相互作用位点的数量。在所有的情况下检查，锰-烷烃结合能被预测为显着低于那些类似的铯-烷烃络合物。金属（Mn或Re）-烷烃相互作用被预测为主要是电荷转移之一，从烷烃到金属络合物（总电荷转移的70-80%）和从金属络合物到烷烃（总电荷转移的20-30%）。
Metal-alkane binding energies have been calculated for [CpRe(CO)(2)](alkane) and [(CO)(2)M(C5H4)C C(C5H4)M(CO)(2)](alkane), where M = Re or Mn. Calculated binding energies were found to increase with the number of metal-alkane interaction sites. In all cases examined, the manganese-alkane binding energies were predicted to be significantly lower than those for the analogous rhenium-alkane complexes. The metal (Mn or Re)-alkane interaction was predicted to be primarily one of charge transfer, both from the alkane to the metal complex (70-80% of total charge transfer) and from the metal complex to the alkane (20-30% of the total charge transfer).