Exploring the Aromaticity Differences of Isoelectronic Species of Cyclo[18]carbon (C18), B6C6N6, and B9N9: The Role of Carbon Atoms as Connecting Bridges

Wu, Yang; Liu, Zeyu; Lu, Tian; Orozco-Ic, Mesías; Xu, Jingbo; Yan, Xiufen; Wang, Jiaojiao; Wang, Xia

doi:10.1021/acs.inorgchem.3c02675

Cited by 20 publications

(3 citation statements)

References 75 publications

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“…Demonstration of conformational changes in (A) m DPAC-1 and (F) m DPAC-2 under mechanical stretching. LOL-π isosurfaces for the phenazine moiety with an isovalue of 0.15 in (B) m DPAC-1 and (G) m DPAC-2. Representative conformations during stretching are visualized using the Multiwfn software and rendered by the VMD program .…”

Section: Resultsmentioning

confidence: 99%

Advancing Dynamic Polymer Mechanochemistry through Synergetic Conformational Gearing

Ofodum,

Qi,

Chandradat

et al. 2024

J. Am. Chem. Soc.

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Harnessing mechanical force to modulate material properties and enhance biomechanical functions is essential for advancing smart materials and bioengineering. Polymer mechanochemistry provides an emerging toolkit for exploring unconventional chemical transformations and modulating molecular structures through mechanical force. One of the key challenges is developing innovative force-sensing mechanisms for precise and in situ force detection. This study introduces mDPAC, a dynamic and sensitive mechanophore, demonstrating its mechanochromic properties through synergetic conformational gearing. Its unique mechanoresponsive mechanism is based on the simultaneous conformational synergy between its phenazine and phenyl moieties, facilitated by a worm-gear-like structure. We confirm mDPAC's complex mechanochemical response and elucidate its mechanotransduction mechanism through our experimental data and comprehensive simulations. The compatibility of mDPAC with hydrogels is particularly notable, highlighting its potential for applications in aqueous biological environments as a dynamic force sensor. Moreover, mDPAC's multicolored mechanochromic responses facilitate direct force sensing and visual detection, paving the way for precise and real-time mechanical force sensing in bulk materials.

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Section: Resultsmentioning

confidence: 99%

Advancing Dynamic Polymer Mechanochemistry through Synergetic Conformational Gearing

Ofodum,

Qi,

Chandradat

et al. 2024

J. Am. Chem. Soc.

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“…Boron–nitrogen materials with paired presence of B and N elements, thus isoelectronic with carbon, are emerging as prominent catalytic materials, ,, among which are the boron–nitrogen analogues of graphdiyne (denoted as BNY). , Taking advantage of the similar features shared by graphdiyne and BNY, e.g., the alternative assembly of sp and sp 2 atom types and close space between atomic pairs, various configurations have been generated. The doping of B–N atomic pairs in graphdiyne plays a crucial role in enhancing its structural stability .…”

mentioning

confidence: 99%

A Connected Convolutional Neutral Network Protocol for Design of Two-Dimensional Materials Based on Modified Graphdiyne

Li,

Liu,

Zhao

et al. 2024

J. Phys. Chem. Lett.

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In materials science, doping plays a crucial role in manipulating the electronic properties of materials. Conventional screening via a trial-and-error strategy is challenging owing to the enormous chemical space. We proposed a connected convolutional neutral network (CCNN) for quick screening of boron nitrogen (B−N) codoped graphdiyne in terms of band gap. A paired-atomic localized matrix (PALM) descriptor was designed to describe the local chemical environment of materials with the matrix form adapted to a neutral network. An attribution analysis was conducted, and a quantitative relationship between structure and band gap is proposed, which reveals more significant influence of B−N doping at sp 2 hybridized sites than at sp hybridized sites on broadening of the band gap of GDY. The accuracy and efficiency of the proposed approach implicate its potential in promoting the design of graphdiyne-based optoelectronic devices and catalysts with expected electronic properties, opening a new avenue for rational design of novel materials.

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“…To further investigate TSC, ab initio molecular dynamics (AIMD) simulation was conducted at the excited state to monitor the conformational evolution (see Videos S1 and S2). In Figure e, 2Btz tends toward a planar conformation with the shortest distance of N ··· S (2.4 Å), suggesting the dominant n – n TSC between N and S atoms.…”

mentioning

confidence: 99%

Activating Electronic Delocalization: Through-Space Lone-Pair Interactions versus Hydrogen Bonding

Xiong,

Zhang,

Zhang

et al. 2024

ACS Materials Lett.

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It is still unclear how weak interactions specifically affect electronic structures. Here, we systematically reduce the number of N–H bonds within diarylmethane (DAM), precisely diminishing the number of hydrogen bonds (H-bonds). Contrary to the widely reported result that H-bonds could enhance molecular brightness by promoting electron delocalization, DAMs lacking H-bonds exhibit superior luminescence, compared to DAMs with H-bonds in both dilute solutions and solid states. It is indicated that H-bonds tend to induce n-electron localization, preventing the formation of through-space lone-pair conjugation (n–n TSC). In addition, unlike the widely studied through-space π–π conjugation that only existed in the aggregate state, the n–n TSC can even stabilize the conformation and is expressed in dilute solutions. Herein, we not only achieve bright white-light emissions in nonconjugated small molecules but also reveal the surprisingly competitive relationship between H-bonds and n–n TSC in electronic delocalization, providing a new strategy for designing excellent optoelectronic materials via the n-electron bridge.

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Exploring the Aromaticity Differences of Isoelectronic Species of Cyclo[18]carbon (C₁₈), B₆C₆N₆, and B₉N₉: The Role of Carbon Atoms as Connecting Bridges

Cited by 20 publications

References 75 publications

Advancing Dynamic Polymer Mechanochemistry through Synergetic Conformational Gearing

Advancing Dynamic Polymer Mechanochemistry through Synergetic Conformational Gearing

A Connected Convolutional Neutral Network Protocol for Design of Two-Dimensional Materials Based on Modified Graphdiyne

Activating Electronic Delocalization: Through-Space Lone-Pair Interactions versus Hydrogen Bonding

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