Proton transfer reaction rate constants between hydronium ion (H3O+) and volatile organic compounds
Proton transfer reaction rate constants between hydronium ion (H3O+) and volatile organic compounds
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DOI：
10.1016/j.atmosenv.2004.01.019
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发表时间：
2004-05-01
影响因子：
5
通讯作者：
Zhang, RY
中科院分区：
文献类型：
--
作者：
Zhao, J;Zhang, RY
我们报告质子转移反应之间的水合氢的速率常数。离子（H3 O+）和选定的大气中重要的挥发性有机化合物（VOCs）。采用量子化学方法，采用密度泛函理论-B3 LYP确定有机物种的结构。离子-分子反应速率的确定使用平均偶极子取向理论，沿着与永久偶极矩和极化率的有机物种从量子化学计算预测。的永久偶极矩，极化率，和离子分子反应速率的文献数据的理论结果进行了比较。新计算的质子转移速率常数促进质子转移反应质谱（PTR-MS）技术在实验室调查的光化学烃氧化反应和现场测量的VOCs的丰度的应用。(C)2004爱思唯尔有限公司保留所有权利。
We report proton transfer reaction rate constants between the hydronium. ion (H3O+) and selected atmospherically important volatile organic compounds (VOCs). The quantum chemical method was used to determine the structures of the organic species employing the density function theory-B3LYP. The ion-molecule reaction rates were determined using the average-dipole-orientation theory, along with the permanent dipole moment and polarizability of the organic species predicted from the quantum chemical calculations. The theoretical results are compared to available literature data of the permanent dipole moment, polarizability, and ion-molecule reaction rate. The newly calculated proton transfer rate constants facilitate the use of the proton transfer reaction mass spectrometry (PTR-MS) technique in applications of laboratory investigation of photochemical hydrocarbon oxidation reactions and field measurements of the abundance of VOCs. (C) 2004 Elsevier Ltd. All rights reserved.