Angular Dependence of Strong Field Ionization of 2-Phenylethyl- N , N -dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential
Angular Dependence of Strong Field Ionization of 2-Phenylethyl- N , N -dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential
复制标题
使用时间依赖性构型相互作用与吸收势的 2-苯乙基-N,N-二甲胺 (PENNA) 强场电离的角度依赖性
DOI：
10.1021/acs.jpca.0c03438
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Schlegel, H. Bernhard
中科院分区：
文献类型：
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作者：
Hoerner, Paul;Li, Wen;Schlegel, H. Bernhard
2-苯乙基-N,N-二甲胺（PENNA）的电离可能导致胺基和苯基之间的电荷迁移。 PENNA 强场电离的角度依赖性已通过与吸收势的时间依赖性构型相互作用进行建模。总电离率可以分为胺基和苯基的贡献，并且这些成分具有非常不同的形状。胺的电离主要来自与孤对电子对相反的一侧，并且以 CH2 和 CH3 基团为主。类似地，三甲胺 (N(CH3)3)、二甲醚 (CH3OCH3) 和甲基氟 (CH3F) 也被发现主要从甲基离子化。甲基电离的优势可归因于 N、O 和 F 的各个孤对电子的轨道能量低于 CH3 基团。由于两个基团电离的角度依赖性完全不同，PENNA 的排列可用于控制胺和苯基阳离子的比例，并可能探测 PENNA 阳离子中的电荷迁移。
Ionization of 2-phenylethyl-N,N-dimethylamine (PENNA) may lead to charge migration between the amine group and the phenyl group. The angular dependence of strong field ionization of PENNA has been modeled by time-dependent configuration interaction with an absorbing potential. The total ionization rate can be partitioned into contributions from the amine group and the phenyl group, and these components have very distinct shapes. Ionization from the amine is primarily from the side opposite to the lone pair and is dominated by the CH2and CH3groups. Similarly, trimethylamine (N(CH3)3), dimethyl ether (CH3OCH3), and methyl fluoride (CH3F) are also found to ionize primarily from the methyl groups. The predominance of ionization from the methyl groups can be attributed to the fact that the orbital energies of individual lone pairs of N, O, and F are lower than the CH3groups. Because the angular dependence of ionization of the two groups is quite different, alignment of PENNA could be used to control the ratio of the amine and phenyl cations and potentially probe charge migration in PENNA cation.