Recent research has sparked significant interest in exploring the effects of BN unit doping on the electronic structure of isoelectronic and isostructural benzene analogs, driven by their promising applications in pharmaceuticals and material sciences. In this study, we provide the first comprehensive investigation of BN/CC isosterism in 2,5-dihydro-1,4,2,5-diazadiborinine and its isomers (1−13) through density functional theory (DFT) calculations and machine learning-based analysis.

As one of the most important concepts in organic chemistry, aromaticity has attracted considerable attention from both theoretical and experimental chemists. Limited by the traditional rules (Hückel’s rules and Baird’s rules), species can only achieve aromaticity in a single state (S0 or T1) in most cases. In 2018, our group first reported 16 electron osmapentalene that showed aromaticity in both the S0 and T1 states, which is defined as adaptive aromaticity.

The classification of π-/σ-aromaticity depends on the electrons with the dominating contributions. Traditionally, π- and σ-aromaticity are used to describe the unsaturated and saturated systems, respectively. Thus, it is rarely reported that π-aromaticity is dominated in a saturated system. Here we demonstrate that π-aromaticity could be dominating in several fully saturated four-membered rings (4MRs), supported by various aromaticity indices including ΔBL, NICS, EDDB, MCI, and AdNDP.

Efficiently harvesting electroluminescent triplet excitons is of great importance for practical applications of organic light-emitting diodes (OLEDs). Hot exciton materials are regarded as the up-and-coming new generation luminogens and hold unique advantages for achieving high efficiency electroluminescent devices. Therefore, exploring a new molecular design strategy for developing new hot exciton materials remains a challenging yet fascinating task so far.

Singlet fission (SF) presents an attractive solution to overcome the Shockley–Queisser limit of single-junction solar cells. The conversion from an initial singlet state to final triplet is mediated by the correlated triplet pair state 1(T1T1). Despite significant advancement on 1(T1T1) properties and its role in SF, a comprehensive understanding of the energetic landscape during SF is still unclear.

Aromaticity, in general, can promote a given reaction by stabilizing a transition state or a product via a mobility of π electrons in a cyclic structure. Similarly, such a promotion could be also achieved by destabilizing an antiaromatic reactant. However, both aromaticity and transition states cannot be directly measured in experiment. Thus, computational chemistry has been becoming a key tool to understand the aromaticity-driven reaction mechanisms.

Understanding the structure–property relationships in polycyclic conjugated hydrocarbons (PCHs) is crucial for controlling their electronic properties and developing new optical function materials. Aromaticity is a fundamentally important and intriguing property of numerous organic chemical structures and has stimulated a myriad of experimental and theoretical investigations. Exploiting aromaticity rules for the rational design of optoelectronic materials with the desired photophysical characteristics is a challenging yet fascinating task.

The conversion of dinitrogen to more useful and reactive molecules has been the focus of intense research by chemists. In contrast to reductive N2 fixation, direct oxidation of N2 by O2 to nitric oxide under mild conditions via a thermochemical process is extremely challenging. Herein, we report the first example of N2 and O2 activation and coupling under thermochemical conditions through the remarkable ability of Y2BO+ to react with one N2 and two O2 molecules.

The 18-electron rule states that metal complexes with 18 valence electron metal centers are thermodynamically stable because nine valence orbitals of transition metals including one s orbital, three p orbitals, and five d orbitals can collectively accommodate 18 electrons, achieving the same electron configuration as the noble gas in the period. Thus, 20-electron compounds are extremely rare due to a violation of such a rule.

The reactions of chlorogermylene MsFluindtBu-GeCl 1, supported by a sterically encumbered hydrindacene ligand MsFluindtBu, with NaPCO(dioxane)2.5 and NaAsCO(18-c-6) in the presence of trimethylphosphine afforded trimethylphosphine-stabilized germylidenyl-phosphinidene 2 and -arsinidene 3, respectively. Structural and computational investigations reveal that the Ge–E′ bond (E′ = P and As) features a multiple-bond character.