...
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Anionic Oligomerization of Li2B_(12)H_(12) and LiCB_(11)H_(12): An Experimental and Computational Study
【24h】

Anionic Oligomerization of Li2B_(12)H_(12) and LiCB_(11)H_(12): An Experimental and Computational Study

机译:Li2B_(12)H_(12)和LiCB_(11)H_(12)的阴离子齐聚化:实验和计算研究

获取原文
获取原文并翻译 | 示例
           

摘要

We present an experimental and computational study of the oligomerization in icosahedral closo- (car)boranes LiB_(12)H_(12) (I) and LiCB_(11)H_(12) (II). The experiments were performed on a hybrid ESI-TQFT-ICR mass spectrometer equipped with a 7.0 T superconducting magnet. The computational study consisted of finding energy minimum structures for the molecules I, II and the derived anions B_(12)H_(12)~(2-), CB_(11)H_(12)~-, I2—Li~-; and II2—Li~-, as well as an estimate for the dissociation energy in the processes X2—Li~-→X + X—Li~- with X = I, II. Comparison of experiments and computations shows an excellent agreement for the bond dissociation energy in the process II2—Li~-→ II + II—Li~- with ΔE = 1.5 eV.
机译:我们提出了二十面体closo-(car)硼烷Li[B_(12)H_(12)](I)和Li[CB_(11)H_(12)](II)中寡聚化的实验和计算研究。实验在配备7.0 T超导磁体的混合ESI-TQFT-ICR质谱仪上进行。计算研究包括寻找分子I、II和衍生阴离子[B_(12)H_(12)]~(2-)、[CB_(11)H_(12)]~-、[I2—Li]~-;和 [II2—Li]~-,以及 X = I, II 时 [X2—Li]~-→X + [X—Li]~- 过程中解离能的估计。实验和计算结果表明,在ΔE = 1.5 eV时,[II2—Li]~-→ II + [II—Li]~-过程中键解离能具有很好的一致性。

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