• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Molecular hydrogen binding affinities of metal cation decorated substituted benzene systems: insight from computational exploration
【24h】

Molecular hydrogen binding affinities of metal cation decorated substituted benzene systems: insight from computational exploration

机译：金属阳离子修饰的取代苯系统的分子氢键亲和力：计算探索的见解

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 binding affinity of hydrogen molecules towards Li+ and Mg2+ decorated C6H5X (X - -CH3, -NH2, -CN, -COOH) systems has been investigated theoretically with special emphasis on the nature of the interaction between metal cations and H-2 molecules. Our calculations show that binding of H-2 over C6H5X-M (where M = Li+, Mg2+) is improved on moving from Li+ to Mg2+. For both C6H5X-M complexes the electron donating substituents weaken the H-2 binding energy considerably whereas electron withdrawing substituents slightly strengthen the interaction relative to the C6H6-M complex. The interaction of H-2 molecules with the metal centers in Li+ and Mg2+ decorated C6H5X systems has been explored in the light of AIM formalism, NBO analysis and LMOEDA analysis. The polarization and the charge transfer together stabilize the system whereas the pairwise steric exchange interaction renders destabilization of the system. In the case of Mg2+ decorated systems, the amount of charge transfer from the bonding orbital of the hydrogen molecule to the antibonding lone pair orbital of the metal cation and thereby the polarization factor is much higher than that found in corresponding Li+ decorated systems.
机译：理论上已经研究了氢分子对Li +和Mg2 +修饰的C6H5X（X--CH3，-NH2，-CN，-COOH）系统的结合亲和力，特别着重于金属阳离子与H-2分子之间相互作用的性质。我们的计算表明，从Li +迁移到Mg2 +时，H-2与C6H5X-M的结合（其中M = Li +，Mg2 +）得到改善。对于两种C6H5X-M络合物，给电子取代基均显着削弱了H-2结合能，而吸电子取代基相对于C6H6-M络合物则略微增强了相互作用。根据AIM形式主义，NBO分析和LMOEDA分析，研究了H-2分子与Li +和Mg2 +装饰的C6H5X系统中金属中心的相互作用。极化和电荷转移共同稳定了系统，而成对的空间交换相互作用使系统不稳定。在Mg2 +装饰体系的情况下，电荷从氢分子的键合轨道转移到金属阳离子的反键孤对轨道，因此极化系数比相应的Li +装饰体系高得多。

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