Conradie Jeanet, Foroutan-Nejad Cina, Ghosh Abhik
Department of Chemistry, UiT - The Arctic University of Norway, 9037, Tromsø, Norway.
Department of Chemistry, University of the Free State, 9300, Bloemfontein, Republic of South Africa.
Sci Rep. 2019 Mar 19;9(1):4852. doi: 10.1038/s41598-019-39972-y.
Nickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C-C bonds. A fragment molecular orbital analysis suggests that these discordant observations are a manifestation of the high stability of the dipyrrin fragments, which retain their electronic and structural integrity even as part of the norcorrole ring system.
镍降卟吩提供了一个不同寻常的分子例子，根据磁性标准它是强反芳香性的，但根据高质量密度泛函理论计算，它呈现出一种对称的、离域的结构，相邻碳 - 碳键之间的键长没有差异。片段分子轨道分析表明，这些不一致的观察结果是二吡咯片段高稳定性的体现，即使作为降卟吩环系统的一部分，它们仍保持其电子和结构完整性。
