...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Theoretical characterization of a series of N-5-based aromatic hyperhalogen anions
【24h】

Theoretical characterization of a series of N-5-based aromatic hyperhalogen anions

机译：一系列基于N-5的芳香族高卤素阴离子的理论表征

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

Hyperhalogens are a class of highly electronegative molecules whose electron affinities even exceed those of their superhalogen ligands. Such species can serve as new oxidizing agents, biocatalysts, and building blocks of unusual salts, and hence are important to the chemical industry. Utilizing stable N-5(-) as the ligand, a series of aromatic hyperhalogen anions, namely mononuclear M(N5)(k+1)(-) (M = Li, Be, B) and dinuclear M-2(N-5)(2k+1)(-) (M = Li, Be), have been reported here for the first time. Calculation results based on the density functional theory revealed that all the N-5(-) subunits preserve their structural and electronic integrity as well as aromatic characteristics in these anions. Especially, these anionic molecules exhibit larger vertical electron detachment energies (6.76-7.86 eV) than that of the superhalogen ligand N-5(-), confirming their hyperhalogen nature. The stability of these studied anions is guaranteed by their large HOMO-LUMO gaps, and positive dissociation energies of predetermined fragmentation pathways. We hope this work will not only provide evidence of a new type of hyperhalogen molecule but also stimulate more research interest and efforts in the amazing superatom realm.
机译：超级卤素是一类高度负电的分子，其电子亲和力甚至超过其超级卤素配体的电子亲和力。这些物质可以用作新的氧化剂，生物催化剂和不寻常盐的结构单元，因此对化学工业至关重要。利用稳定的N-5（-）作为配体，生成了一系列芳香族高卤素阴离子，即单核M（N5）（k + 1）（-）（M = Li，Be，B）和双核M-2（N- 5）（2k + 1）（-）（M = Li，Be），这是第一次报道。基于密度泛函理论的计算结果表明，所有N-5（-）亚基都保留了这些阴离子中的结构和电子完整性以及芳族特性。尤其是，这些阴离子分子比超级卤素配体N-5（-）具有更大的垂直电子离解能（6.76-7.86 eV），证实了它们的超卤素性质。这些研究的阴离子的稳定性由其较大的HOMO-LUMO间隙和预定的裂解途径的正解离能保证。我们希望这项工作不仅可以提供一种新型的超卤素分子的证据，而且可以激发人们对惊人的超原子领域的更多研究兴趣和努力。

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