• 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 >Structure and bonding in binuclear metal carbonyls from the analysis of domain averaged Fermi holes. 2. Fe-2(CO)(8)(2-) and Fe-2(CO)(8)
【24h】

Structure and bonding in binuclear metal carbonyls from the analysis of domain averaged Fermi holes. 2. Fe-2(CO)(8)(2-) and Fe-2(CO)(8)

机译：通过对畴平均费米空穴的分析，双核金属羰基的结构和键合。 2. Fe-2（CO）（8）（2-）和Fe-2（CO）（8）

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 nature of the bonding interactions in individual isomeric structures of the above carbonyls was studied using the analysis of domain averaged Fermi holes (DAFH). The main focus was directed on the confrontation of the picture of the bonding resulting from this analysis with the predictions of empirical 18-electron rule. This rule assumes, namely, the presence of direct metal-metal bond(s) for both carbonyls, but the detailed insights provided by the DAFH analysis show that the straightforward association of metal-metal bond with the favorable electron count only is too simplistic, and provided the actual structure of individual isomeric species is not taken into account, the predictions of this rule may fail. This is, e.g., the case of the C-2 nu isomer of the carbonylate anion [Fe-2(CO)(8)](2-) where the DAFH analysis denies the existence of direct metal-metal bond similarly as in the case the isoelectronic CO2(CO)(8). Similar discrepancies between the predictions of the 18-electron rule and DAFH analysis were found also in the case of the C-2 nu isomer of the neutral Fe-2(CO)(8) carbonyl, where the DAFH analysis detects the presence of a single bent Fe-Fe bond rather than the double bond anticipated by the 18-electron rule.
机译：使用域平均费米空穴（DAFH）的分析研究了上述羰基的各个异构结构中键合相互作用的性质。该研究的主要重点是通过经验18电子定律的预测，对这种结合所产生的键合图像进行对抗。该规则假设两个羰基均存在直接的金属-金属键，但DAFH分析提供的详细见解表明，仅将金属-金属键与有利的电子数直接关联太简单了，并且如果不考虑单个异构体的实际结构，则对该规则的预测可能会失败。例如，在羰基化阴离子[Fe-2（CO）（8）]（2-）的C-2 nu异构体中，DAFH分析类似于在DAFH分析中否认存在直接金属-金属键。情况是等电的CO2（CO）（8）。在中性Fe-2（CO）（8）羰基的C-2 nu异构体的情况下，也发现18电子规则的预测与DAFH分析之间存在相似的差异，其中DAFH分析检测到存在Fe-Fe单键弯曲，而不是18电子规则所预期的双键。

著录项

相似文献

  • 外文文献
  • 中文文献
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