...
  • 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 >Theoretical Prediction of Benzyne-Like Species in Pyrene Diradicals
【24h】

Theoretical Prediction of Benzyne-Like Species in Pyrene Diradicals

机译：Di基中类似于苯并yne的物种的理论预测

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 different products that can be obtained from pyrene dehydrogenation have been studied by means of hybrid density functional theory. Most of the didehydrogenated species exhibit a diradical character. This is supported by the closeness between the geometry and energy of singlet and triplet states and the open-shell nature of the singlet state. However, three didehydrogenated species have been found to exhibit a closed-shell singlet electronic ground state. The analysis of the electronic structure, the formation energy of these didehydrogenated species, and their geometrical structure reveals that these three didehydrogenated species are better described as benzyne-like moieties; two of them are of o- and one of m-benzyne character. The two o-benzyne species have lower energies than the m-benzyne and are favored upon diradical formation. This interpretation is fully supported by the analysis of multiconfigurational wave functions and the order of stabilities confirmed by second-order multireference perturbation theory calculations. A possible implication of the reactivity of these benzyne-like species in asphaltene formation is discussed.
机译：通过杂化密度泛函理论研究了from脱氢可获得的不同产物。大多数双脱氢物种显示出双自由基特征。单重态和三重态的几何形状和能量之间的紧密性以及单重态的开壳性质支持了这一点。然而，已经发现三种双脱氢物质显示出闭壳单重态电子基态。对这些双脱氢物质的电子结构，形成能及其几何结构的分析表明，这三种双脱氢物质被更好地描述为苯并类分子团。它们中的两个是邻-苯甲酰，另一个是间-苄基苯甲酰。两种邻-苯并species基的能量低于间-苯并and基，并在双自由基形成时受到青睐。多配置波函数的分析以及由二阶多参考扰动理论计算确定的稳定性阶数完全支持这种解释。讨论了这些类苯甲酸类物质在沥青质形成中的反应性。

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