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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation
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Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation

机译：质子转移在1,2,4-三唑二硝基甲酰胺中：水性微溶剂的作用

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摘要

The gas phase proton transfer process in 1,2,4-triazolium dinitramide (TD) was studied using second-order perturbation theory to determine how the presence of one and two water molecules modifies the potential energy surface that connects the ion pair to the neutral pair. The presence of one water molecule can introduce small proton transfer energy barriers that separate the ion pair from the lower-energy neutral pair. These energy barriers are easily surmounted. Reaction paths were determined for single proton transfers and double proton transfers via one water molecule. In the presence of two water molecules, the global minimum is an ion pair, as are most of the lower-energy local minima. Energy barriers for single, double, and triple proton transfers were also found for TD in the presence of two water molecules. One TD ion pair structure with two water molecules has no corresponding neutral pair energy minimum. A quasi-atomic orbital analysis is used to understand the nature of the bonding in the various species studied in this work.
机译：使用二阶扰动理论研究了1,2,4-三唑二硝酰胺（Td）中的气相质子转移方法，以确定一个和两个水分子的存在如何改变将离子对连接到中性的潜在能量表面一对。一个水分子的存在可以引入小质子转移能量屏障，其将离子对与下能量中性对分离。这些能量障碍很容易被超越。测定反应路径通过一个水分子测定单个质子转移和双质子转移。在两个水分子存在下，全局最小是离子对，大多数较低能量局部最小值也是如此。在两个水分子存在下，还发现了单一，双和三重质子转移的能量屏障。具有两个水分子的一个Td离子对结构没有相应的中性对能量最小。用于拟原子轨道分析用于了解在这项工作中研究的各种物种中的键合的性质。

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