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Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-16 00:00:00 , DOI: 10.1021/acs.jpca.7b11622 Yannick Jeanvoine 1 , Antonio Largo 2 , William L. Hase 3 , Riccardo Spezia 1, 4
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-16 00:00:00 , DOI: 10.1021/acs.jpca.7b11622 Yannick Jeanvoine 1 , Antonio Largo 2 , William L. Hase 3 , Riccardo Spezia 1, 4
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In the present work, we investigated the reaction dynamics that will possibly lead to the formation of protonated glycine by an ion–molecule collision. In particular, two analogous reactions were studied: NH3OH+ + CH3COOH and NH2OH2+ + CH3COOH that were suggested by previous experiments to be able to form protonated glycine loosing a neutral water molecule. Chemical dynamics simulations show that both reactants can form a molecule with the mass of the protonated glycine but with different structures, if some translational energy is given to the system. The reaction mechanisms for the most relevant product isomers are discussed as well as the role of collision energy in determining reaction products. Finally, in comparing collision dynamics at room and at very low initial internal temperature of the reactants, the same behavior was obtained for forming the protonated glycine isomers products. This supports the use of standard gas phase ion-chemistry setups to study collision-induced reactivity as a model for astrophysical cold conditions, when some relative translation energy is given to the system.
中文翻译：
化学动力学模拟气相合成质子化甘氨酸
在目前的工作中，我们研究了可能通过离子-分子碰撞形成质子化甘氨酸的反应动力学。特别是，研究了两个类似的反应：NH 3 OH + + CH 3 COOH和NH 2 OH 2 + + CH 3先前实验表明，COOH能够形成失去中性水分子的质子化甘氨酸。化学动力学模拟表明，如果给系统提供一定的转化能，则两种反应物均可形成具有质子化甘氨酸质量但结构不同的分子。讨论了最相关的产物异构体的反应机理，以及碰撞能量在确定反应产物中的作用。最后，在比较反应物在室温和非常低的初始内部温度下的碰撞动力学时，获得了相同的行为以形成质子化的甘氨酸异构体产物。这支持使用标准气相离子化学设置来研究碰撞诱导的反应性，作为天体物理寒冷条件的模型，
更新日期：2018-01-16
中文翻译：
化学动力学模拟气相合成质子化甘氨酸
在目前的工作中，我们研究了可能通过离子-分子碰撞形成质子化甘氨酸的反应动力学。特别是，研究了两个类似的反应：NH 3 OH + + CH 3 COOH和NH 2 OH 2 + + CH 3先前实验表明，COOH能够形成失去中性水分子的质子化甘氨酸。化学动力学模拟表明，如果给系统提供一定的转化能，则两种反应物均可形成具有质子化甘氨酸质量但结构不同的分子。讨论了最相关的产物异构体的反应机理，以及碰撞能量在确定反应产物中的作用。最后，在比较反应物在室温和非常低的初始内部温度下的碰撞动力学时，获得了相同的行为以形成质子化的甘氨酸异构体产物。这支持使用标准气相离子化学设置来研究碰撞诱导的反应性，作为天体物理寒冷条件的模型，
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