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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effects
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Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effects

机译：通过分析取代基己二六开高超碳化合物的理论设计

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摘要

A hexacoordinate hypervalent carbon compound with an ideal octahedral structure was proposed theoretically in a previous study (Chem. Phys. Lett. 2008, 460, 37). However, there is no report telling of success in synthesizing the compound and/or its derivatives. In order to perform a theoretical design for stronger hypervalent bonds, the present study systematically investigated the substituent effects at the para position of phenyl groups of axial C-C and equatorial C-O bonds by adopting 14 functional groups involving both electron-donating and -withdrawing groups. The results showed that the substituent effect at the former position is more influential than that at the latter. In the former case, a good correlation between the C-C and C-O distances is found and the hypervalent C-O bonds are strengthened as the substituent becomes more electron-withdrawing. In the latter case, both electron-donating and -withdrawing groups slightly weaken the hypervalent C-O bonds.
机译：从理论上提出了一种具有理想八面体结构的六型高效碳化合物在先前的研究中（Chem. phys. lett。2008,460,37）。 然而，没有报告讲述合成化合物和/或其衍生物的成功。 为了对较强的高血管键进行理论设计，本研究通过采用涉及电子提供的电子和-Withding基团的14个官能团来系统地研究了轴向C-C和赤道C-O键的苯基的PARA位置的取代基。 结果表明，前位置的取代基效应比后者更具影响力。 在前一种情况下，发现C-C和C-O距离之间的良好相关性，并且随着取代基变得更加电子抽出，加强了高效C-O键。 在后一种情况下，电子捐赠和-Withdrawing组都略微削弱了高效C-O键。

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