Reactions of substituted benzene anions with N and O atoms: Chemistry in Titan’s upper atmosphere and the interstellar medium,The Journal of Chemical Physics

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Reactions of substituted benzene anions with N and O atoms: Chemistry in Titan’s upper atmosphere and the interstellar medium
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-06-02 13:00:53 , DOI: 10.1063/1.4952454
Zhe-Chen Wang ₁ , Veronica M. Bierbaum ₁

Affiliation

The likely existence of aromatic anions in many important extraterrestrial environments, from the atmosphere of Titan to the interstellar medium (ISM), is attracting increasing attention. Nitrogen and oxygen atoms are also widely observed in the ISM and in the ionospheres of planets and moons. In the current work, we extend previous studies to explore the reactivity of prototypical aromatic anions (deprotonated toluene, aniline, and phenol) with N and O atoms both experimentally and computationally. The benzyl and anilinide anions both exhibit slow associative electron detachment (AED) processes with N atom, and moderate reactivity with O atom in which AED dominates but ionic products are also formed. The reactivity of phenoxide is dramatically different; there is no measurable reaction with N atom, and the moderate reactivity with O atom produces almost exclusively ionic products. The reaction mechanisms are studied theoretically by employing density functional theory calculations, and spin conversion is found to be critical for understanding some product distributions. This work provides insight into the rich gas-phase chemistry of aromatic ion-atom reactions and their relevance to ionospheric and interstellar chemistry.

中文翻译：

取代的苯阴离子与N和O原子的反应：泰坦高层大气和星际介质中的化学

从泰坦大气到星际介质（ISM），在许多重要的地球外环境中可能存在芳香族阴离子，这引起了越来越多的关注。氮原子和氧原子在ISM以及行星和卫星的电离层中也得到了广泛观察。在当前的工作中，我们扩展了先前的研究，以通过实验和计算方式探索原型芳族阴离子（去质子化的甲苯，苯胺和苯酚）与N和O原子的反应性。苄基和苯胺化物阴离子都显示出与N原子的缓慢缔合电子离解（AED）过程，并且与其中AED占主导地位但也形成离子产物的O原子具有中等反应性。酚盐的反应性显着不同。与N原子没有可测量的反应，与O原子的适度反应性几乎只能产生离子产物。通过采用密度泛函理论计算对反应机理进行了理论研究，发现自旋转化对于理解某些产物分布至关重要。这项工作提供了深入的芳香族离子原子反应的气相化学及其与电离层和星际化学的相关性的见解。

更新日期：2016-06-03

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