Abstract C5 and C6 unsaturated alcohols are a family of biogenic volatile organic compounds (BVOC) emitted in the atmosphere from vegetation in response to their injuries. In this work, we report the first temperature dependent rate constants for the reaction of three unsaturated alcohols: 1-penten-3-ol (1P3OL), cis-2-penten-1-ol (c-2P1OL) and tran-3-hexen-1-ol (t-3H1OL) with ozone in a pyrex reactor coupled to a FTIR spectrometer and to a GC/MS at four different temperatures (273, 298, 313 and 333 K), at atmospheric pressure, using a relative method. The Arrhenius expressions obtained are (cm3 molecule−1 s−1): The studied reactions were also explored theoretically using computational methods based on quantum chemical theory characterizing the intermediates, transition states and the subsequent formation of reaction products. The rate constants were calculated at room temperature employing a modified transition-state theory (MTST). Both results obtained experimentally and theoretically, were discussed in terms of structure-reactivity relationships and temperature dependence. Tropospheric lifetimes of the investigated species with respect to ozone are calculated. The obtained results showed that these species are not persistent towards ozonolysis process.

中文翻译：

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臭氧与 1-penten-3-ol、cis-2-penten-1-ol 和 trans-3-hexen-1-ol 气相反应的温度相关动力学研究：实验和理论数据

摘要 C5 和 C6 不饱和醇是一类生物挥发性有机化合物 (BVOC)，从植被受到伤害而排放到大气中。在这项工作中，我们报告了三种不饱和醇反应的第一个温度相关速率常数：1-penten-3-ol (1P3OL)、cis-2-penten-1-ol (c-2P1OL) 和 tran-3- hexen-1-ol (t-3H1OL) 在与 FTIR 光谱仪和 GC/MS 耦合的耐热玻璃反应器中，在四种不同温度（273、298、313 和 333 K）下，在大气压下，使用相对方法. 获得的 Arrhenius 表达式为（cm3 分子-1 s-1）：还使用基于量子化学理论的计算方法对所研究的反应进行了理论上的探索，该方法表征了中间体、过渡态和随后反应产物的形成。使用改进的过渡态理论 (MTST) 在室温下计算速率常数。从实验和理论上获得的结果都在结构-反应性关系和温度依赖性方面进行了讨论。计算所研究物种相对于臭氧的对流层寿命。所得结果表明，这些物种对臭氧分解过程不具有持久性。