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Using the advanced analyses of electron density and fermionic potential, we show how electron delocalization influences the ability of defect-containing graphene to form tetrel bonds. The C atoms of a vacancy defect can produce one nonpolar interaction, alongside a peculiar polar C⋯C bond. The latter stems from the presence of a localized electron pair on a vacancy defect C atom and the local depletion of electron localization on another C atom. This interaction is an example of intralayer tetrel bond. In the presence of an absorbed molecule of bisphenol A diglycidyl ether (DGEBA), graphene is able to form incipient tetrel C⋯O bonds with an ether group oxygen. In contrast to an epoxy group oxygen, the disposition of the ether oxygen often causes the orientation of electron-rich π-domains of graphene carbon on the weakly expressed electrophilic region of the oxygen. In the case of graphene with a point Si defect, the Si atom can form quite strong Si⋯C interactions with the DGEBA aryl carbons. In contrast to other noncovalent bonds, this interaction significantly alters the electron (de)localization on the Si atom and in the aryl ring. The reliability of the obtained results is enhanced by the use of multiple 2D periodic models with defects located at different positions along the DGEBA skeleton.
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http://dx.doi.org/10.1039/d3cp03127f | DOI Listing |
Angew Chem Int Ed Engl
December 2024
Shenzhen institute of advanced technology Chinese Academy of Sciences, Functional Thin Films Research Centre, 1068 Xueyuan Avenue, Shenzhen University Town, 518000, SHENZHEN, CHINA.
Organics electrode materials offer multi-electron reactivity, flexible structures, and redox reversibility, but encounter poor conductivity and durability in electrolytes. To overcome above barriers, we propose a dual elongation strategy of π-conjugated motifs with active sites, involving extended carbazole and electropolymerized crosslinked polymer, which enhances electronic conductivity by the electronic delocalization of electron-withdrawing conjugated groups, boosts theoretical capacity by increasing redox-active site density, and endows robust electrochemical stability attributed to crosslinked organic structures. As a proof-of-concept, 5,11-dihydridoindolo[3,2-b]carbazole (DHIC) is selected as the model cathode material for a dual-ion battery, with elongated carbazole groups functioning both as redox-active centers and polymerization anchors.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
Institut Chimie radicalaire ICR-UMR 7273, Facult� de Saint jerome, avenue Escadrille-Normandie-Niemen, service 562, 13397, Marseille, FRANCE.
Efforts to understand radical stability have led to considerable progress in radical chemistry. In this article, we investigated a novel approach to enhancing the radical stability of carbon-centered radicals through space electron delocalization within [2,2]-paracyclophanes. Alkoxyamines possessing a paracyclophane scaffold exploit face-to-face π-π-interactions between the aromatic rings to effectively lower bond dissociation energy (BDE) for NO-C bond homolysis.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China.
While planar tetracoordinate (pt) centers have been extensively explored from carbon to other octal-row elements or their heavier analogs, their counterparts involving alkali (A) and alkaline-earth metals (Ae) remain elusive due to the large atomic radius and absence of p orbitals. In this work, we found six hitherto unknown anionic ptA (A4A-) and neutral ptAe (A4Ae) centers through an extensive exploration of potential energy surfaces. The D4h-symmetry ptBe structures in Li4Be and Na4Be emerge as the lowest-energy configurations, and all the other ptA/ptAe structures are higher in energy or saddle points.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.
Proton transfer plays a crucial role in various chemical and biological processes. A major theoretical challenge in simulating proton transfer arises from the quantum nature of the proton. The constrained nuclear-electronic orbital (CNEO) framework was recently developed to efficiently and accurately account for nuclear quantum effects, particularly quantum nuclear delocalization effects, in quantum chemistry calculations and molecular dynamics simulations.
View Article and Find Full Text PDFChem Sci
December 2024
Department of Materials Science, Fudan University Shanghai 200433 China
A cation exchange (CE) reaction offers a remarkable opportunity to create versatile metal sulfide nanocrystals (NCs) with arbitrary complexity in composition, structure, and functionality. The concept of regioselectivity has been discovered and developed to build the target heterostructures through CE reactions, yet a general principle of regioselectivity remains unclear. In this work, we establish connections between experimental results and theoretical insights to elucidate the determinants of regioselectivity using designed aliovalent CE reactions on a two-dimensional template.
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