Faculty of Science, University of Kragujevac, P. O. Box 60, 34000 Kragujevac, Serbia.
Institute of Computational Chemistry and Catalysis and Department of Chemistry, University of Girona, C/ M. Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain.
Inorg Chem. 2023 Jun 19;62(24):9578-9588. doi: 10.1021/acs.inorgchem.3c01029. Epub 2023 Jun 4.
The aromatic character of a series of osmaacenes in their lowest-lying singlet and triplet states was thoroughly examined by means of the magnetically induced current densities and multicentre delocalization indices (MCIs). Both employed approaches agree that the osmabenzene molecule () in the S state exhibits dominant π-Hückel-type aromatic character, with a small but nonnegligible amount of π-Craig-Möbius aromaticity. Contrary to benzene, which is antiaromatic in the T state, preserves some of its aromaticity in the T state. In higher members of the osmaacene series in the S and T states, the central Os-containing ring becomes nonaromatic, acting as a barrier between the two side polyacenic units which, on the other hand, exhibit a significant extent of π-electron delocalization.
通过磁诱导电流密度和多中心离域指数（MCIs），深入研究了一系列 Osmacenes 在其最低单重态和三重态下的芳构特征。这两种方法都认为 Osmabenzene 分子（）在 S 态下表现出主要的π-Hückel 型芳构特征，具有少量但不可忽略的π-Craig-Möbius 芳构性。与 T 态下反芳香性的苯不同，在 T 态下，保留了一些芳构性。在 S 和 T 态下的 Osmacene 系列的更高成员中，含 Os 的中心环失去了芳构性，成为两个侧多烯单元之间的障碍，而另一方面，这两个侧多烯单元表现出显著的π-电子离域程度。
