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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >NH_4~+ + CH_4 Gas Phase Collisions as a Possible Analogue to Protonated Peptide/Surface Induced Dissociation
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NH_4~+ + CH_4 Gas Phase Collisions as a Possible Analogue to Protonated Peptide/Surface Induced Dissociation

机译：NH_4〜+ + CH_4气相碰撞可能类似于质子化肽/表面诱导的解离

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摘要

Results are reported for a direct dynamics simulation of NH_4~+ + CH_4 gas phase collisions. We interpret the results with protonated peptide/hydrogenated alkanethiolate self-assembled monolayer (H-SAM) surface collisions in mind. Previous theoretical studies of such systems have made use of nonreactive surfaces, and therefore, our goal is to investigate the types and likelihood of peptide/H-SAM reactions. In that vein, the NH_4~+ + CH_4 reaction represents a simple gas phase system which includes many of the important interactions present in protonated peptide/H-SAM surfaces. Thirty-seven open pathways are seen in the 5-35 eV collision energy range. An energy dependence on the likelihood of forming CN bonds is found. This type of bonding could deposit both the peptide and its molecular fragments on the H-SAM surface. For our gas phase collision system, around 50% of the trajectories result in the formation of CN bonds. For all collision energies in which reactive scattering occurs, CN bond formation is an important reaction pathway.
机译：报告了直接对NH_4〜+ + CH_4气相碰撞进行动力学模拟的结果。我们考虑到质子化肽/氢化链烷硫醇自组装单层（H-SAM）表面碰撞来解释结果。此类系统的先前理论研究已经利用了非反应性表面，因此，我们的目标是研究肽/ H-SAM反应的类型和可能性。在这种情况下，NH_4〜+ CH_4反应代表一个简单的气相系统，其中包括质子化肽/ H-SAM表面中存在的许多重要相互作用。在5-35 eV碰撞能量范围内可以看到37条开放路径。发现了能量依赖于形成CN键的可能性。这种键合可以将肽及其分子片段沉积在H-SAM表面上。对于我们的气相碰撞系统，大约50％的轨迹导致CN键的形成。对于所有发生反应性散射的碰撞能量，CN键的形成都是重要的反应途径。

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