中性自由基 $\pi$-二聚体中 CC 键的键距是否存在下限？菲咯啉衍生物的情况。
Is there a lower limit to the CC bonding distances in neutral radical pi-dimers? The case of phenalenyl derivatives.
机构信息
Department of Chemistry, Georgetown University, 37th and O Street, Washington, DC 20057-1227, USA.
出版信息
J Am Chem Soc. 2010 Aug 11;132(31):10648-9. doi: 10.1021/ja103396h.
Two-electron multicenter (2e/mc) bonding of phenalenyl (PHYL) pi-dimers was found to be significantly affected by the electron density on the bonding active sites. The computational analysis shows that, upon appropriate beta-substitutions, the newly introduced dimers have the shortest and strongest covalent bonding interactions seen in any neutral pi-dimer. The unusual strengthening of the bonding was attributed to the reduced lone pair bond weakening effect, LPBWE, upon substitutions with electron-withdrawing groups.
二电子多中心（2e/mc）键合的菲咯啉（PHYL）π-二聚体的电子密度对键合活性位点有显著影响。计算分析表明，经过适当的β取代，新引入的二聚体具有任何中性π-二聚体中最短和最强的共价键相互作用。这种键合的异常增强归因于取代基为吸电子基团时，孤对键弱化效应（LPBWE）的降低。
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