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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reactivity of alpha,omega-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach
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Reactivity of alpha,omega-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach

机译：α，Omega二氢氟聚酯的反应性朝着多积极转变状态理论和交互量子原子预测的OH预测

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摘要

We report rate constants for the tropospheric reaction between the OH radical and alpha,omega-dihydrofluoropolyethers, which represent a specific class of the hydrofluoropolyethers family with the formula HF2C(OCF2CF2)p (OCF2)(q)OCF2H. Four cases were considered: p0q2, p0q3, p1q0, and p1q1 (pxqy denoting p = x and q = y) with the calculations performed by a cost-effective protocol developed for bimolecular hydrogen-abstraction reactions. This protocol is based on multiconformer transition state theory and relies on computationally accessible M08-HX/apcseg-2//M08-HX/pcseg-1 calculations. Within the protocol's approximations, the results show that (1) the calculated rate constants are within a factor of five of the experimental results (p1q0 and p1q1) and (2) the chain length and composition have a negligible effect on the rate constants, which is consistent with the experimental work. The interacting quantum atoms energy decomposition scheme is used to analyze the observed trends and extract chemical information related to the imaginary frequencies and barrier heights that are key parameters controlling the reactivity of the reaction. The intramolecular exchange-correlation contributions in the reactants and transition states were found to be the dominating factor.
机译：我们报告的OH自由基和α，ω-dihydrofluoropolyethers，这表示特定类中的氢氟聚醚家族与式HF2C（OCF 2 CF 2）p（OCF 2）（Q）之间OCF2H对流层的反应速率常数。四种情况被认为是：p0q2，p0q3，p1q0和p1q1与计算（pxqy表示P = X和q = y）的由双分子夺氢反应开发了一种具有成本效益的方案进行。这个协议是基于multiconformer过渡态理论和依赖于计算上M08访问-HX / apcseg-2 // M08-HX / pcseg-1计算。内的协议的近似值，结果表明，（1）所计算的速率常数的实验结果的五（p1q0和p1q1）和（2）的因子内的链长度和组成对的速率常数，具有可忽略的效应，其与实验研究相一致。的相互作用的量子原子能量分解方案被用于分析所观察到的趋势，并提取与该是控制反应的反应性的关键参数的虚频率和势垒高度的化学信息。在反应物和过渡态的分子交换相关的捐款被认为是主导因素。

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