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Kinetics and mechanism for OH-initiated gas-phase chemistry of alpha-terpineol

机译：OH-萜醇OH-发起的气相化学的动力学和机制

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摘要

alpha-terpineol, mainly released from widely used cleaning products, is an important indoor air pollutant. In this paper, the OH-initiated degradation mechanism of alpha-terpineol was studied by employing Density Functional Theory ( DFT) method. A reaction scheme is proposed for the initial steps. Two barrierless addition processes and the H7-abstraction from the ring are found to be the main reaction pathways. The products, such as 6-hydroxy-hept-5-en-2-one, 4-oxopentanal, acetone, and 4-methyl-3-cyclohexen- 1-one, have been detected experimentally, which are confirmed by this theoretical investigation. The suggested formation mechanism of 4-methyl-3-cyclohexen-1-one in the experimental study is not energetically feasible; instead, here an energetically favorable pathway is reported for the first time. The overall rate constant of the title reaction is evaluated to be 1.29 x 10(-10) cm(3) per molecule per s. The gas-phase residential time of alpha-terpineol with respect to OH is about 3.1 hours.
机译：Alpha-Terpineol，主要从广泛使用的清洁产品中释放，是一个重要的室内空气污染物。本文通过采用密度泛函理论（DFT）方法研究了α-萜烯醇的OH-引发的劣化机制。提出了初始步骤的反应方案。发现两个无障碍加法和来自环的H7抽象是主要的反应途径。通过实验检测，通过本理论研究证实，检测到产品，例如6-羟基 - 庚烷-5-烯-2-一，4-氧化术，丙酮和4-甲基-3-环己酮-1-1-1-1-1。 。实验研究中4-甲基-3-环己酮-1-一度的建议的形成机制在能够高度充满活力;相反，在这里首次报告了一个能量有利的途径。标题反应的总速率常数每分子评价为每分子为1.29×10（-10）cm（3）。 α-萜品醇相对于OH的气相住宅时间约为3.1小时。

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  • 来源
    《RSC Advances》 |2015年第115期|共8页
  • 作者

    Zhao Yan; Sun Haitao; Qin Mei; Wang Renjun; Xu Laixiang;

  • 作者单位

    Qufu Normal Univ Sch Life Sci Qufu 273165 Peoples R China;

    Qufu Normal Univ Sch Chem &

    Chem Engn Qufu 273165 Peoples R China;

    Qufu Normal Univ Sch Chem &

    Chem Engn Qufu 273165 Peoples R China;

    Qufu Normal Univ Sch Life Sci Qufu 273165 Peoples R China;

    Qufu Normal Univ Sch Life Sci Qufu 273165 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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