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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Odd-Even Reactivity Variation Due to Dynamical Effects around the Roaming Saddle Points of the Reaction Between C-n(-) Chain (n=2-8) and H-2
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Odd-Even Reactivity Variation Due to Dynamical Effects around the Roaming Saddle Points of the Reaction Between C-n(-) Chain (n=2-8) and H-2

机译：由于围绕C-N（ - ）链（n = 2-8）和H-2之间的反应的漫游鞍点围绕漫游鞍座的动态效应，偶然的反应性变化

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摘要

Unsaturated carbon cluster chains often have chemical properties depending on the cluster size. While carbon cluster cation chains show odd even variation in the reactivity with hydrogen, the chemistry of the carbon anion chain has been poorly understood even for the bimolecular reaction with hydrogen. We present a systematic theoretical study based on transition state calculations and molecular dynamics trajectory simulations for the reaction of C-n(-) (n = 2-8) + H-2. We show that carbon cluster chain anion also has an odd-even variation in reactivity where the even ones are more reactive. In addition, dynamics trajectory shows that while odd n only resulted in the CnH2- product with direct H insertion similar to the static reaction pathway, even n had a more complex product branching producing not only CnH2- but also CnH- + H and HCnH- with the roaming of an H atom. The flexibility of the carbon's valence electrons plays an important role to form different isomers of the double H adducts HCnH- and CnH2- from the roaming condition.
机译：不饱和碳簇链通常具有化学性质，这取决于簇尺寸。虽然碳聚类阳离子链显示偶然的甚至与氢气反应性的变化，但甚至均匀地理解碳阴离子链的化学也很难理解。我们基于过渡状态计算和用于C-N（ - ）（n = 2-8）+ H-2反应的分子动力学轨迹模拟的系统理论研究。我们表明，碳簇链阴离子也具有偶然的反应性变化，甚至更具反应性。此外，动力学轨迹表明，虽然奇数N仅导致具有与静态反应途径类似的直接H插入的CNH2-产品，但甚至n均具有更复杂的产品分支，不仅产生CNH2-但也是CNH-+ H和HCNH-随着H原子的漫游。碳的价值的灵活性在于从漫游条件形成双H和CNH2的不同异构体的重要作用。

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