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Gas-Phase Formation of 1-Methylcyclopropene and 3-Methylcyclopropene via the Reaction of the Methylidyne Radical (CH; X2Π) with Propylene (CH3CHCH2; X1A').
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2019-11-27 , DOI: 10.1021/acs.jpca.9b09815 Chao He 1 , Aaron M Thomas 1 , Galiya R Galimova 2, 3 , Alexander M Mebel 2 , Ralf I Kaiser 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2019-11-27 , DOI: 10.1021/acs.jpca.9b09815 Chao He 1 , Aaron M Thomas 1 , Galiya R Galimova 2, 3 , Alexander M Mebel 2 , Ralf I Kaiser 1
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The crossed molecular beam reactions of the methylidyne radical (CH; X2Π) with propylene (CH3CHCH2; X1A') along with (partially) substituted reactants were conducted at collision energies of 19.3 kJ mol-1. Combining our experimental data with ab initio electronic structure and statistical calculations, the methylidyne radical is revealed to add barrierlessly to the carbon-carbon double bond of propylene reactant resulting in a cyclic doublet C4H7 intermediate with a lifetime longer than its rotation period. These adducts undergo a nonstatistical unimolecular decomposition via atomic hydrogen loss through tight exit transition states forming the cyclic products 1-methylcyclopropene and 3-methylcyclopropene with overall reaction exoergicities of 168 ± 25 kJ mol-1. These C4H6 isomers are predicted to exist even in low-temperature environments such as cold molecular clouds like TMC-1, since the reaction is barrierless and exoergic, all transition states are below the energy of the separated reactants, and both the methylidyne radical (CH; X2Π) and propylene reactant were detected in cold molecular clouds such as TMC-1.
中文翻译：
通过亚甲基自由基（CH；X2Π）与丙烯（CH3CHCH2； X1A'）的反应，气相形成1-甲基环丙烯和3-甲基环丙烯。
在19.3 kJ mol-1的碰撞能下，进行了亚甲基自由基（CH；X2Π）与丙烯（CH3CHCH2； X1A'）以及（部分）取代的反应物的交叉分子束反应。将我们的实验数据与从头算的电子结构和统计计算相结合，发现亚甲基自由基可以无阻地添加到丙烯反应物的碳-碳双键中，从而形成环状双峰C4H7中间体，其使用寿命比其旋转周期更长。这些加合物通过紧密的出口过渡态通过氢原子损失而进行非统计单分子分解，形成环状产物1-甲基环丙烯和3-甲基环丙烯，总反应热能为168±25 kJ mol-1。
更新日期：2019-11-28
中文翻译：
通过亚甲基自由基（CH；X2Π）与丙烯（CH3CHCH2； X1A'）的反应，气相形成1-甲基环丙烯和3-甲基环丙烯。
在19.3 kJ mol-1的碰撞能下，进行了亚甲基自由基（CH；X2Π）与丙烯（CH3CHCH2； X1A'）以及（部分）取代的反应物的交叉分子束反应。将我们的实验数据与从头算的电子结构和统计计算相结合，发现亚甲基自由基可以无阻地添加到丙烯反应物的碳-碳双键中，从而形成环状双峰C4H7中间体，其使用寿命比其旋转周期更长。这些加合物通过紧密的出口过渡态通过氢原子损失而进行非统计单分子分解，形成环状产物1-甲基环丙烯和3-甲基环丙烯，总反应热能为168±25 kJ mol-1。
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