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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural rearrangements and magic numbers in reactions between pyridine-containing water clusters and ammonia
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Structural rearrangements and magic numbers in reactions between pyridine-containing water clusters and ammonia

机译：含吡啶的水团簇与氨之间的反应中的结构重排和幻数

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摘要

Molecular cluster ions H ~+(H _2O) _n, H ~+(pyridine)(H _2O) _n, H ~+(pyridine) _2(H _2O) _n, and H ~+(NH _3)(pyridine)(H _2O) _n (n = 16-27) and their reactions with ammonia have been studied experimentally using a quadrupole-time-of-flight mass spectrometer. Abundance spectra, evaporation spectra, and reaction branching ratios display magic numbers for H ~+(NH _3)(pyridine)(H _2O) _n and H ~+(NH _3)(pyridine) _2(H _2O) _n at n = 18, 20, and 27. The reactions between H ~+(pyridine) _m(H _2O) _n and ammonia all seem to involve intracluster proton transfer to ammonia, thus giving clusters of high stability as evident from the loss of several water molecules from the reacting cluster. The pattern of the observed magic numbers suggest that H ~+(NH _3)(pyridine)(H _2O) n have structures consisting of a NH 4 ~+(H _2O) n core with the pyridine molecule hydrogen-bonded to the surface of the core. This is consistent with the results of high-level ab initio calculations of small protonated pyridine/ammonia/water clusters.
机译：分子簇离子H〜+（H _2O）_n，H〜+（吡啶）（H _2O）_n，H〜+（吡啶）_2（H _2O）_n和H〜+（NH _3）（吡啶）（H _2O）_n（n = 16-27）及其与氨的反应已使用四极杆飞行时间质谱仪进行了实验研究。丰度光谱，蒸发光谱和反应分支比显示n = 18时H〜+（NH _3）（吡啶）（H _2O）_n和H〜+（NH _3）（吡啶）_2（H _2O）_n的幻数，20和27。H〜+（吡啶）_m（H _2O）_n与氨之间的反应似乎都涉及簇内质子向氨的转移，因此产生了高稳定性的簇，这可从水中的几个水分子的损失中看出。反应集群。观察到的幻数模式表明H〜+（NH _3）（吡啶）（H _2O）n具有由NH 4〜+（H _2O）n核构成的结构，吡啶分子氢键合到核心。这与小的质子化吡啶/氨/水团簇的高水平从头算的结果一致。

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