Quantum Mechanical Tunneling in the Unimolecular Dissociation of the Propargyl Bromide Molecular Ion

Doo Young Kim; Joong Chul Choe; Myung Soo Kim

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Quantum Mechanical Tunneling in the Unimolecular Dissociation of the Propargyl Bromide Molecular Ion

机译：炔丙基溴分子离子的单分子解离中的量子力学隧穿。

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The Br loss of the propargyl bromide molecular ion has been studied using the mass-analyzed ion kinetic energy spectrometry. The kinetic energy release distribution in the unimolecular dissociation has been determined. The potential energy surface for the mechanistic pathway has been investigated by quantum chemical calculations on the B3L YP/6-311G~(**) density functional theory level. Geometries and energies of five isomeric molecular ions, products, and related transition states have been determined. Calculation of the rate constants with statistical rate models predicts that the product C_3H_3~+ ion has only the cyclopropenium structure and that the observed unimolecular reaction occurs via tunneling through an isomerization barrier for the H-atom transfer.

机译：炔丙基溴分子离子的Br损失已使用质量分析离子动能谱进行了研究。已经确定了单分子解离中的动能释放分布。在B3L YP / 6-311G〜（**）密度泛函理论水平上，通过量子化学计算研究了机理途径的势能面。已经确定了五个异构分子离子，产物和相关过渡态的几何形状和能量。用统计速率模型计算速率常数可预测产物C_3H_3〜+离子仅具有环丙烯结构，并且观察到的单分子反应是通过隧穿H原子转移的异构化屏障而发生的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第24期|共7页
作者
Doo Young Kim; Joong Chul Choe; Myung Soo Kim;
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中图分类物理化学（理论化学）、化学物理学;
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1. Quantum Mechanical Tunneling in the Unimolecular Dissociation of the Propargyl Bromide Molecular Ion [J] . Doo Young Kim, Joong Chul Choe, Myung Soo Kim The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第24期

机译：炔丙基溴分子离子的单分子解离中的量子力学隧穿。
2. Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation [J] . Bao Junwei Lucas, Zhang Xin, Truhlar Donald G. Physical chemistry chemical physics: PCCP . 2016,第25期

机译：结合多维隧穿结合变分跃迁状态理论和系统特定量子RRK理论，预测压力相关的单分子速率常数：氟仿解离的确定性测试
3. On the quantum mechanical theory of unimolecular reactions through a narrow bottleneck: the prompt and delayed dissociation [J] . F. REMACLE, R. D. LEVINE Molecular physics . 1996,第4期

机译：关于通过狭窄瓶颈的单分子反应的量子力学理论：迅速解离和延迟解离
4. Investigation of fast unimolecular dissociation reactions using surface-induced dissociation implemented in a modified commercial MALDI-TOF. [C] . Sung Hwan Yoon, Mowei Zhou, Chaminda M. Gamage, American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics . 2010

机译：用改性商业Maldi-TOF实施表面诱导的解离对快速解离反应的研究。
5. Effects of multidimensional potential-energy surface topology on the unimolecular dissociation of vinyl bromide. [D] . Rahaman, Asif. 2000

机译：多维势能表面拓扑结构对乙烯基溴单分子解离的影响。
6. Differences in the Abilities to Mechanically Eliminate Activation Energies for Unimolecular and Bimolecular Reactions [O] . Gurpaul S. Kochhar, Nicholas J. Mosey -1

机译：机械消除单分子和双分子反应的活化能的能力差异
7. Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation [O] . Junwei Lucas Bao, Xin Zhang, Donald G. Truhlar 2016

机译：利用多维隧道与系统特异性量子RRK理论结合多维隧道，预测压力依赖性的单分子率常数：对萤石解离的最终试验
8. A Quantum-Mechanical Method for Calculating Level Widths and Shifts, Applicable to Type I Unimolecular Predissociation. [R] . Zimmerman, I. H., Yuan, J. M., George, T. F. 1978

机译：用于计算水平宽度和移位的量子力学方法，适用于I型单分子预解离。

Quantum Mechanical Tunneling in the Unimolecular Dissociation of the Propargyl Bromide Molecular Ion

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