• 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 >Cooperativity between S???π and Rg???π in the OCS???C_6H_6???Rg (Rg = He, Ne, Ar, and Kr) van der Waals complexes
【24h】

Cooperativity between S???π and Rg???π in the OCS???C_6H_6???Rg (Rg = He, Ne, Ar, and Kr) van der Waals complexes

机译：OCS ??? C_6H_6 ??? Rg（Rg = He，Ne，Ar和Kr）van der Waals络合物中S ???π和Rg ???π之间的协同作用

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 complexes OCS???C~6H~6, C ~6H~6???Rg, and OCS???C ~6H~6???Rg (Rg = He, Ne, Ar, and Kr) have been studied by means of MP2 calculations and QTAIM analyses. The optimized geometries of the title complexes have C~(6v) symmetry. The intermolecular interactions in the OCS???C~6H ~6???Rg complexes are comparatively stronger than that in the OCS???C~6H~6 complex, which prove that the He, Ne, Ar, and Kr atoms have the ability to form weak bonds with the benzene molecule. In QTAIM studies, the π-electron density of benzene was separated from the total electron density. The molecular graphs and topological parameters of the OCS???πC~6H~6, πC~6H~6???Rg, and OCS??? πC~6H~6???Rg complexes indicate that the interactions are mainly attributed to the electron density provided by the π-bonding electrons of benzene and the top regions of the S and Rg atoms. Charge transfer is observed from the benzene molecule to SCO/Rg in the formation of the OCS???C~6H~6, C~6H ~6???Rg, and OCS???C~6H ~6???Rg complexes. Molecular electrostatic potential (MEP) analyses suggest that the electrostatic energy plays a pivotal role in these intermolecular interactions.
机译：OCS ??? C〜6H〜6，C〜6H〜6 ??? Rg和OCS ??? C〜6H〜6 ??? Rg（Rg = He，Ne，Ar和Kr）的络合物为通过MP2计算和QTAIM分析进行研究。标题配合物的优化几何构型具有C〜（6v）对称性。 OCS ??? C〜6H〜6 ??? Rg配合物中的分子间相互作用比OCS ??? C〜6H〜6配合物中的分子间相互作用相对更强，这证明了He，Ne，Ar和Kr原子具有与苯分子形成弱键的能力。在QTAIM研究中，苯的π电子密度与总电子密度分开。 OCS ???πC〜6H〜6，πC〜6H〜6 ??? Rg和OCS ???的分子图和拓扑参数πC〜6H〜6 Rg络合物表明，相互作用主要归因于苯的π键电子以及S和Rg原子顶部区域提供的电子密度。在OCS 2 -C 6 H 6-，C 6H 6 -R 6和OCS 4 C 6H -6的形成中观察到了从苯分子到SCO / Rg的电荷转移。 RG络合物。分子静电势（MEP）分析表明，静电能在这些分子间相互作用中起着关键作用。

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