• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Chemistry Computation of Rate Constants for Reactions Involved in the First Aromatic Ring Formation
【24h】

Quantum Chemistry Computation of Rate Constants for Reactions Involved in the First Aromatic Ring Formation

机译：第一次芳环形成反应的速率常数的量子化学计算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The formation of the first aromatic ring plays an important role in defining the chemical reaction pathways responsible for polycyclic aromatic hydrocarbon (PAH) and soot formation. In this work, the relative importance of cyclo-C_5 species formation with respect to the cyclo-C_6 one from the attack of vinyl radical on 1,3-butadiene has been investigated through quantum Rice-Ramsperger-Kassel (QRRK) theory and quantum chemistry. A fast and accurate method, which differs from the standard G2MP2 method in that geometries were optimized with B3LYP/6-31G (d,p), has also been proposed and validated. Kinetic constants for each elementary process involved in the reaction mechanism were determined with conventional transition-state theory. It has been found that the rate of formation of C_5H_6~(c5) is always larger than that of C_6H_8~(c6) in the whole temperature range investigated (that is, 500-2000 K). All of the results presented in this work lead to the conclusion that the reaction paths involving cyclo-C_5 species cannot be neglected in the detailed kinetic modeling of combustion process when the first aromatic ring formation is involved.
机译：第一芳环的形成在限定负责多环芳烃（PAH）和烟灰形成的化学反应途径中起重要作用。在这项工作中，已通过量子赖斯-拉姆斯伯格-卡塞尔（QRRK）理论和量子化学研究了乙烯基自由基对1,3-丁二烯的攻击对形成环C_5物种相对于环C_6物种的相对重要性。 。还提出和验证了一种快速，准确的方法，该方法与标准的G2MP2方法不同，在于使用B3LYP / 6-31G（d，p）优化了几何形状。反应机理中涉及的每个基本过程的动力学常数均采用常规的过渡态理论确定。已经发现，在整个研究温度范围内（即500-2000 K），C_5H_6〜（c5）的形成速率始终大于C_6H_8〜（c6）的形成速率。这项工作中提出的所有结果都得出这样的结论：当涉及第一个芳环形成时，在燃烧过程的详细动力学模型中不能忽略涉及环C_5物种的反应路径。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号