当前位置：
X-MOL 学术
›
J. Chem. Phys.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Nucleophilic substitution with two reactive centers: The CN− + CH3I case
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2015-11-12 13:25:00 , DOI: 10.1063/1.4934993
E. Carrascosa 1 , M. Bawart 1 , M. Stei 1 , F. Linden 2 , F. Carelli 1 , J. Meyer 1 , W. D. Geppert 2 , F. A. Gianturco 1 , R. Wester 1
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2015-11-12 13:25:00 , DOI: 10.1063/1.4934993
E. Carrascosa 1 , M. Bawart 1 , M. Stei 1 , F. Linden 2 , F. Carelli 1 , J. Meyer 1 , W. D. Geppert 2 , F. A. Gianturco 1 , R. Wester 1
Affiliation
|
The nucleophilic substitution reaction CN− + CH3I allows for two possible reactive approaches of the reactant ion onto the methyl halide, which lead to two different product isomers. Stationary point calculations predict a similar shape of the potential and a dominant collinear approach for both attacks. In addition, an H-bonded pre-reaction complex is identified as a possible intermediate structure. Submerged potential energy barriers hint at a statistical formation process of both CNCH3 and NCCH3 isomers at the experimental collision energies. Experimental angle- and energy differential cross sections show dominant direct rebound dynamics and high internal excitation of the neutral product. No distinct bimodal distributions can be extracted from the velocity images, which impedes the indication of a specific preference towards any of the product isomers. A forward scattering simulation based on the experimental parameters describes accurately the experimental outcome and shows how the possibility to discriminate between the two isomers is mainly hindered by the large product internal excitation.
中文翻译：
具有两个反应中心的亲核取代：CN− + CH3I情况
该亲核取代反应CN - + CH 3我允许到甲基卤反应物离子的两种可能的反应性的方法，这导致两个不同的产物异构体。平稳点计算可预测两种攻击的潜在形状和主导共线方法。另外，将H键合的预反应复合物鉴定为可能的中间结构。淹没的势能垒暗示着CNCH 3和NCCH 3的统计形成过程碰撞能量的异构体。实验角度和能量微分截面显示出主要的直接回弹动力学和中性产物的高内部激发。不能从速度图像中提取出明显的双峰分布，这阻碍了对任何产物异构体的特定偏好的指示。基于实验参数的正向散射模拟准确地描述了实验结果，并说明了如何通过大产物内部激发来主要阻碍区分两种异构体的可能性。
更新日期：2015-11-13
中文翻译：
具有两个反应中心的亲核取代：CN− + CH3I情况
该亲核取代反应CN - + CH 3我允许到甲基卤反应物离子的两种可能的反应性的方法，这导致两个不同的产物异构体。平稳点计算可预测两种攻击的潜在形状和主导共线方法。另外，将H键合的预反应复合物鉴定为可能的中间结构。淹没的势能垒暗示着CNCH 3和NCCH 3的统计形成过程碰撞能量的异构体。实验角度和能量微分截面显示出主要的直接回弹动力学和中性产物的高内部激发。不能从速度图像中提取出明显的双峰分布，这阻碍了对任何产物异构体的特定偏好的指示。基于实验参数的正向散射模拟准确地描述了实验结果，并说明了如何通过大产物内部激发来主要阻碍区分两种异构体的可能性。
京公网安备 11010802027423号