Triplet-state aromaticity has been recently proposed as a strategy for designing functional organic electronic compounds, many of which are polycyclic aromatic systems. However, in cases, the nature triplet state cannot be easily predicted. Moreover, it is often unclear how specific structural manipulations affect properties excited-state compounds. Herein, relationship between structure polybe...

The reduction of polycyclic aromatic hydrocarbons (PAHs) with alkali metals can, in some cases, afford a reductive dimerization process. This process takes place in systems that have the capability of forming a stable anionic subunit and concentrating a high electron density on a specific carbon atom, which will eventually form a new s bond.[1] Such behavior has been recently reported in the re...

Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center-two-electron (2c-2e) σ bonds on the periphery and delocalized multicenter-two-electron (nc-2e) bonds in both σ and π frameworks. Electron delocalization...

Open AccessCCS ChemistryCOMMUNICATION1 Jul 2021Observation of “Outlaw” Dual Aromaticity in Unexpectedly Stable Open-Shell Metal Clusters Caused by Near-Degenerate Molecular Orbital Coupling Jun Li, Jing Wang, Chen, Yu-Xiang Bu and Shi-Bo Cheng Li School Chemistry Chemical Engineering, Shandong University, Jinan 250100 Google Scholar More articles this author , Wang Chen Suzhou Institute 215123 ...

Fused benzenoid heterocyclic systems, i.e., benzo[c]cinnoline (3), dibenzo[a,c]phenazine (4), and quinoxaline derivatives 5 and 6, were reduced with lithium and sodium in ether solvents to the corresponding antiaromatic doubly charged species. These dianions represent a new class of charged species, Le., nitrogen-containing polycyclic anions. The 'H and I3C NMR spectra as well as theoretical ca...

NICS methodology has been applied to study the change in aromaticity in several aromatic rings (benzene, pyrrol, triazine, hexafluorobenzene) on complexation with several ions (Li, Na, K. F, Cl). For this purpose all the isolated and complexed rings have been optimized at the MP2/6-31++G(d,p) level of theory. Using GIAO method to calculate NICS values, the change in aromaticity on complexation ...

•A fully ?-conjugated molecular cage was synthesized in a simple way•Chemical oxidation led to 3D globally aromatic cage•All five types of 2D macrocycles along the skeleton are Hückel aromatic•A close relation between ?-aromaticity and established Aromaticity is vital concept organic chemistry ?-/?-conjugated molecules have intrinsic tendency become via electron delocalization. Although there b...