Search

A pyrrole-fused analogue of warped nanographene, designated as deca-nitrogen doped 'WNG' (azaWNG), was synthesized through the annular fusion of decapyrroylcorannulene. The resulting azaWNG exhibited extremely limited solubility in common organic solvents and was characterized solely by mass spectrometry. Theoretical calculations revealed that azaWNG has a sunflower-like molecular structure with electron-deficient corannulene as the core and electron-rich pyrrole as the petals, demonstrating a significantly narrower energy gap compared to all-carbon WNG. To improve its solubility and facilitate precise structural characterization, iodine monochloride was utilized for edge-perchlorination of azaWNG, enabling successful separation and purification of chlorinated azaWNG in solution phase. X-ray crystallography analysis unequivocally confirmed that edge-perchlorinated azaWNG contains 5 heptagons and 11 pentagons embedded within the warped π skeleton. Cyclic voltammetry measurements indicated that the first oxidation potential of azaWNG is -0.59 V, representing the lowest value reported for any previously studied aza-nanographene. Consequently, azaWNG can be readily oxidized by AgPF 6 or even atmospheric oxygen to yield stable oxidation states, as corroborated by UV/Visible absorption spectroscopy; this behavior is attributed to the fusion of ten pyrroles around corannulene. This work marks the first instance of nitrogen doping in WNG (C 80 H 30 ), underscoring the significant modification to electronic structure induced by such doping., (© 2025 Wiley-VCH GmbH.)

To bringing more safety to the working and living environment, effectively monitoring and purification of hazardous sulfur-based gases (H 2 S, SO 2 , SO 3 , SOF 2 and SO 2 F 2) are strongly required. In this study, the sensing mechanism of pristine and four-nitrogen coordinated iron (FeN 4) embedded warped nanographene (WNG) towards sulfur-based gases systematically investigated from a theoretical perspective. The results show that FeN 4 embedded WNG can greatly enhance the adsorption ability and exhibits considerable sensitivity towards the H 2 S, SO 2 , SO 3 , SOF 2 and SO 2 F 2 gases due to the synergistic effect of N and Fe atoms. Meanwhile, FeN 4 -WNG sensor has good stability and can effectively detect sulfur-based gases in a humid environment. The electrical conductivity of FeN 4 -WNG system changed significantly after SO 3 gas adsorption, which is conducive to the improvement of detection accuracy. FeN 4 -WNG is more suitable as a disposable gas sensor or gas scavenger for SO 3 gas due to its strong adsorption capacity. In contrast, FeN 4 -WNG can be regarded as the excellent reusability sensor towards H 2 S, SO 2 and SOF 2 gases. Furthermore, applying positive and negative electric fields can further enhance the selectivity and sensitivity of H 2 S and SO 3 gases. This work is meaningful to illuminate the gas-sensitive mechanism for experimentalists to realize the potential application of FeN 4 -WNG in the field of detecting and removing sulfur-based gases. [Display omitted] • The adsorption properties of sulfur-based gases on FeN 4 -WNG were studied by DFT. • FeN 4 -WNG showed excellent sensitivity and selectivity to sulfur-based gases in a humid environment. • FeN 4 -WNG could be promising gas scavenger for SO 3. • H 2 S, SO 2 and SOF 2 gas could be desorbed from FeN 4 -WNG through heating. [ABSTRACT FROM AUTHOR]

Introduction of heptagons into hexagonal carbon lattices can generate negatively curved polycyclic aromatic hydrocarbons, which are of significant interest in the field of exotic molecular nanocarbons. We have successfully synthesized and characterized corannulene-based π-systems containing heptagons ( 4 and 5) as new negatively curved polycyclic aromatic hydrocarbons as well as possible intermediates in the synthesis of warped nanographene 1. The formation of 4 and 5 represents the first example for which a heptagon is formed under Scholl reaction conditions before all hexagons are formed. Even more interestingly, we discovered that the mode and degree of solid-phase intermolecular π-π interaction can be altered significantly by the degree of ring closure. [ABSTRACT FROM AUTHOR]

Grossly warped nanographene–phenothiazine nanocomposite were systematic investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). Theoretical investigation shows that hybrid material exhibit superior optical properties, which may be a better candidate for solar cell and optoelectronic applications. [Display omitted] • The role of WNG (C 80 H 30) on the performance of solar cells was explored. • Covalent bonding of WNG is beneficial to enhance ICT character. • Introduction of WNG into the photoactive layer can improve light harvesting efficiency. The development of novel photosensitizers with superior absorption capacity is crucial for energy conversion devices. In this report, the feasibility of novel warped nanographene C 80 H 30 (WNG) hybrid phenothiazine nanocomposite as photosensitizer was systematically investigated. Theoretical investigation shows that covalent bonding of phenothiazine with WNG can effectively promote charge separation, enhance ICT character and inhibit the charge recombination. In addition, the absorption intensity, driving force of electron injection and light harvesting efficiency can be improved compared with isolated dye phenothiazine. These results suggest that this hybrid material may be a better candidate for solar cell and optoelectronic applications. [ABSTRACT FROM AUTHOR]

The possible use of the recently synthesized warped nanographene C80H30 for NO oxidation by O2 molecule has been investigated using density functional theory. The reaction starts with the adsorption and dissociation of O2 molecule on the central pentagon of C80H30 with the activation energies of 24.2-26.6 kcal/mol depending on the active sites. Then, the dissociated O atoms readily oxidize NO to NO2 twice. The first NO oxidation occurs with barrierless, while the second NO oxidation requires a small energy barrier of 16.0 kcal/mol. The low activation energy barrier pathway indicates high catalytic activity of this nanographene for NO oxidation. Charge analysis reveals that such high catalytic activity of nanographene is attributed to the charge transfer from the saddle-shaped C80H30 to the dissociated O atoms which makes it reactive to NO molecule. Desorption of NO2 product, which is the rate-limiting step of NO oxidation in some catalysts, is easily occurred in this nanographene (less than 2 kcal/mol), indicating the prevention of catalyst poisoning. This study suggests that C80H30 nanographene is a promising catalyst for NO removal in ambient condition. [ABSTRACT FROM AUTHOR]