...
  • 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 chemical and kinetic study of formation of 2-chlorophenoxy radical from 2-chlorophenol: Unimolecular decomposition and bimolecular reactions with H, OH, Cl, and O-2
【24h】

Quantum chemical and kinetic study of formation of 2-chlorophenoxy radical from 2-chlorophenol: Unimolecular decomposition and bimolecular reactions with H, OH, Cl, and O-2

机译：由2-氯苯酚形成2-氯苯氧基的量子化学和动力学研究：与H，OH，Cl和O-2的单分子分解和双分子反应

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

This study investigates the kinetic parameters of the formation of the chlorophenoxy radical from the 2-chlorophenol molecule, a key precursor to polychlorinated dibenzo-p-dioxins and dibenzofurans (PCCD/F), in unimolecular and bimolecular reactions in the gas phase. The study develops the reaction potential energy surface for the unimolecular decomposition of 2-chlorophenol. The migration of the phenolic hydrogen to the ortho-C hearing the hydrogen atom produces 2-chlorocyclohexa-2,4-dienone through an activation barrier of 73.6 kcal/mol (0 K). This route holds more importance than the direct fission of Cl or the phenolic H. Reaction rate constants for the bimolecular reactions, 2-chlorophenol + X -> X-H + 2-chlorophenoxy (X = H, OH, Cl, O-2) are calculated and compared with the available experimental kinetics for the analogous reactions of X with phenol. OH reaction with 2-chlorophenol produces 2-chlorophenoxy by direct abstraction rather than through addition and subsequent water elimination. The results of the present study will find applications in the construction of detailed kinetic models describing the formation of PCDD/F in the gas phase.
机译：这项研究调查了气相中单分子和双分子反应中由2-氯苯酚分子（多氯二苯并-对二恶英和二苯并呋喃（PCCD / F）的关键前体）形成氯苯氧基自由基的动力学参数。研究开发了2-氯苯酚单分子分解的反应势能面。酚氢迁移到邻氢原子的邻位碳上，会通过73.6 kcal / mol（0 K）的活化势垒生成2-氯环己基2,4-二烯酮。该途径比Cl或酚H的直接裂变更重要。双分子反应的反应速率常数为2-氯苯酚+ X-> XH + 2-氯苯氧基（X = H，OH，Cl，O-2）为计算并与X与苯酚的类似反应的可用实验动力学进行比较。 OH与2-氯苯酚的反应通过直接提取而不是通过添加和随后的水消除来生成2-氯苯氧基。本研究的结果将在描述气相中PCDD / F形成的详细动力学模型的构建中找到应用。

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