Proton-Induced Charge Transfer on Imidazole and 2-Aminoimidazole. Role of the Substituent and Influence of Stepwise Hydration.,The Journal of Physical Chemistry A

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Proton-Induced Charge Transfer on Imidazole and 2-Aminoimidazole. Role of the Substituent and Influence of Stepwise Hydration.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-01-23 , DOI: 10.1021/acs.jpca.9b10602
Boutheïna Kerkeni _{1,

2,

3} , Marie-Christine Bacchus-Montabonel ₃

Affiliation

The behavior of potential prebiotic species in space is of main concern in the chemistry at the origin of life. Their reactivity or stability in spatial conditions, under strong UV radiations or ion bombardments, remains an open question and needs wide investigations. As protons are by far the most abundant ions in space, we focus presently on proton-induced collisions on imidazole and 2-aminoimidazole evidenced as important prebiotic RNA intermediates. Unconstrained full optimization of the structures was performed with B3LYP/cc-pVTZ model chemistry. The calculations were performed in a wide collision energy range in order to model various astrophysical environments, from eV in the interstellar medium, up to keV for solar winds or supernovae shock-wave protons. Such a study provides for the first time a theoretical insight on the influence of the amino substituent on the proton-induced charge transfer. We evaluated the role of icy grain environments through a cluster approach modeling the effect of a stepwise microhydration on the process. Comparisons with oxygenated and sulfurated analogues address further qualitative trends on the respective stability or reactivity of such heterocycles which may be of tremendous interest in prebiotic chemistry. Charge transfer appears to be quite efficient for imidazole compounds and their sulfurated analogue compared to the oxygenated heterocycle.

中文翻译：

咪唑和2-氨基咪唑的质子诱导电荷转移。取代基的作用和逐步水合的影响。

在生命起源的化学过程中，潜在的益生元物质在太空中的行为是主要关注的问题。它们在强紫外线辐射或离子轰击下在空间条件下的反应性或稳定性仍然是一个悬而未决的问题，需要进行广泛的研究。由于质子是迄今为止空间中最丰富的离子，因此我们目前重点研究质子诱导的与咪唑和2-氨基咪唑的碰撞，这些碰撞被证明是重要的益生元RNA中间体。使用B3LYP / cc-pVTZ模型化学方法对结构进行无限制的完全优化。为了对各种天体环境进行建模，从星际介质中的eV到太阳风或超新星冲击波质子的keV，都在宽的碰撞能量范围内进行了计算。这项研究首次为氨基取代基对质子诱导的电荷转移的影响提供了理论上的见识。我们通过对逐步微水化过程的影响进行建模的聚类方法，评估了冰晶谷物环境的作用。与含氧和含硫类似物的比较解决了这类杂环各自的稳定性或反应性方面的进一步定性趋势，这在益生元化学中可能引起极大的兴趣。与氧化杂环相比，咪唑化合物及其硫化类似物的电荷转移似乎非常有效。与含氧和含硫类似物的比较解决了这类杂环各自的稳定性或反应性方面的进一步定性趋势，这在益生元化学中可能引起极大的兴趣。与氧化杂环相比，对于咪唑化合物及其硫化类似物而言，电荷转移似乎非常有效。与含氧和含硫类似物的比较解决了这类杂环各自的稳定性或反应性的进一步定性趋势，这在益生元化学中可能引起极大的兴趣。与氧化杂环相比，对于咪唑化合物及其硫化类似物而言，电荷转移似乎非常有效。

更新日期：2020-01-24

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