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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermal Decomposition of Propargyl Alcohol: Single Pulse Shock Tube Experimental and ab Initio Theoretical Study
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Thermal Decomposition of Propargyl Alcohol: Single Pulse Shock Tube Experimental and ab Initio Theoretical Study

机译：炔丙醇的热分解：单脉冲激波管实验和从头算理论研究

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摘要

Thermal decomposition of propargyl alcohol (C_3H_3OH), a molecule of interest in interstellar chemistry and combustion, was investigated using a single pulse shock tube in the temperature ranging from 953 to 1262 K. The products identified include acetylene, propyne, vinylacetylene, propynal, propenal, and benzene. The experimentally observed overall rate constant for thermal decomposition of propargyl alcohol was found to be k = 10~((10.17±0.36)) exp(-(39.70 ± 1.83)/RT) s~(-1). Ab initio theoretical calculations were carried out to understand the potential energy surfaces involved in the primary and secondary steps of propargyl alcohol thermal decomposition. Transition state theory was used to predict the rate constants, which were then used and refined in a kinetic simulation of the product profile. The first step in the decomposition is C-O bond dissociation, leading to the formation of two important radicals in combustion, OH and propargyl. This has been used to study the reverse OH + propargyl radical reaction, about which there appears to be no prior work. Depending on the site of attack, this reaction leads to propargyl alcohol or propenal, one of the major products at temperatures below 1200 K. A detailed mechanism has been derived to explain all the observed products.
机译：使用单脉冲激波管在953至1262 K的温度下研究了星际化学和燃烧中重要分子炔丙醇（C_3H_3OH）的热分解。鉴定出的产物包括乙炔，丙炔，乙烯基乙炔，丙炔，丙炔和苯。实验观察到的炔丙醇热分解的总速率常数为k = 10〜（（10.17±0.36））exp（-（39.70±1.83）/ RT）s〜（-1）。从头进行了理论计算以了解炔丙醇热分解第一步和第二步所涉及的势能面。过渡态理论用于预测速率常数，然后将其用于产品分布图的动力学模拟中。分解的第一步是C-O键解离，导致燃烧中两个重要的自由基OH和炔丙基的形成。这已被用于研究OH +炔丙基自由基的逆反应，关于该反应似乎没有先前的工作。根据攻击部位的不同，该反应会生成炔丙醇或丙烯醛，这是温度低于1200 K时的主要产物之一。已经找到了详细的机理来解释所有观察到的产物。

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