| 取代基对有机铬化合物分子内氢转移反应势垒的影响(英文) |
| Effect of Substituent on the Reaction Barrier of Intramolecular α-hydrogen Transfer from Alkyl to Alkylidyne Ligand in Organochromium Complexes |
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| 摘要: 使用密度泛函理论B3LYP方法研究了取代基对一系列有机Cr化合物(R3)(R4)Cr(≡CH)(CHR1R2)分子内α-H转移反应能垒的影响。确定了反应物、过渡态和产物的几何结构和反应势垒。研究结果表明，当R1和R2是甲基，R3和R4是PH2基团、Silyl基团或Cl原子时，反应势垒最低。 |
| 关键词: 有机铬化合物 分子内氢转移 反应势垒 |
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| Abstract: Density functional theory B3LYP method is carried out to investigate the effect of substituent on the reaction barrier of intramolecular α-hydrogen transfer from alkyl to alkylidyne ligands in a series of organometallic chromium complexes (R3)(R4)Cr(≡CH)(CHR1R2). The optimal structures of reactants, transition states and products are obtained. The reaction barriers are then estimated. Calculation results indicate that the most preferable substituent is a methyl group for R1 and/or R2. For R3 and/or R4, the favorite substituent is a PH2 group or a silyl group or a chlorine atom. |
| Keywords: organometallic chromium complex intramolecular hydrogen transfer reaction barrier |
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| 张 丹,张 艳,高 坤,王长生.取代基对有机铬化合物分子内氢转移反应势垒的影响(英文)[J].无机化学学报,2008,24(6):861-867. |
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