...
  • 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 >Simulating the effect of a triple bond to achieve the shortest main group metal-metal distance in diberyllium complexes: a computational study
【24h】

Simulating the effect of a triple bond to achieve the shortest main group metal-metal distance in diberyllium complexes: a computational study

机译：模拟三键的效果实现Diberyllium复合物中最短的主要组金属 - 金属距离：计算研究

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 subject of metal-metal bonding interactions in molecular systems continues to attract research interest. Chromium heretofore has been the only element known to afford metal-metal distances shorter than 1.700 angstrom in the form of Cr-Cr multiple bonds. In this computational study, the effect of a triple bond on reducing interatomic distances is simulated through forming three non-classical bonding orbitals between two beryllium atoms, thereby realizing the remarkably short Be-Be distances (1.692-1.735 angstrom) in kinetically stable global minimum species [L - Be2H3 - L](+) (L = NH3, PH3, and noble gases Ne-Xe). Such diberyllium complexes make promising candidates for experimental realization. In particular, the Be-Be distance of 1.692 angstrom in [Ne - Be2H3 - Ne](+) represents the first example of global minimum having a main group metal-metal distance under 1.700 angstrom. [TEA - Be2H3 - TEA](+), which contains the bulky triethylamine (TEA) ligands, is designed as a more promising target for synthesis and isolation in condensed states.
机译：在分子系统金属 - 金属键相互作用的主题继续吸引的研究兴趣。铬迄今已公知的，得到的金属 - 金属的距离在Cr的铬多重键的形式小于1.700埃的唯一元件。在该计算研究，对减少原子间距离一个三键的作用是通过形成三个两者之间的非经典键轨道铍原子，由此实现在动力学稳定全局最小值的非常短的BE-成为距离（1.692-1.735埃）模拟物种[L - ＆GT; Be2H3＆LT; - L]（+）（L = NH 3，PH 3，和稀有气体的Ne-Xe）的。这种diberyllium配合让有希望的候选人实验实现。特别地，待要在[氖1.692埃的距离 - ＆GT; Be2H3＆LT; - 氖]（+）表示下1.700埃具有主族金属的金属的距离全局最小值的第一个例子。 [TEA - ＆GT; Be2H3＆LT; - TEA]（+），其含有大体积的三乙胺（TEA）的配体，是设计用于合成和分离在冷凝状态的更希望的靶标。

著录项

  • 来源
  • 作者

    Zhao Xue-Feng; Yuan Caixia; Li Si-Dian; Wu Yan-Bo; Wang Xiaotai;

  • 作者单位

    Shanxi Univ Inst Mol Sci Key Lab Mat Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Mat Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Mat Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Mat Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Univ Colorado Dept Chem Campus Box 194 POB 173364 Denver CO 80217 USA;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;无机化学;
  • 关键词

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