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When oxidized, cycloparaphenylenes and porphyrin nanorings can exhibit macrocyclic ring currents which have been used to assign these molecules as (anti)aromatic. These assignments have been controversial because the presence of ring currents does not always imply cyclic electronic delocalization, which is essential to the definition of aromaticity. Here, we show that the emergence of macrocyclic ring currents in these molecules is correlated with increased electronic delocalization, supporting assignments of these molecules as (anti)aromatic.
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http://dx.doi.org/10.1039/d3cc03464j | DOI Listing |
J Mol Graph Model
September 2025
Department of Physics, Patan Multiple Campus, Tribhuvan University, Patandhoka, Lalitpur, 44700, Bagmati, Nepal; Department of Physics, St. Xavier's College, Maitighar, Bagmati, 44600, Kathmandu, Nepal. Electronic address:
The bioactive organosulfur compound diallyl sulfide (DAS), found in garlic and onions, was analyzed using density functional theory (DFT). DAS exhibits antimicrobial and anticancer properties, making it a potential candidate for drug discovery. Geometry optimization revealed bond lengths and angles consistent with electron delocalization.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
School of Chemistry and Chemical Engineering, Key Laboratory of Theoretical Organic Chemistry and Function Molecule of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, P. R. China.
Additive assisted strategies play a crucial role in optimizing the morphology and improving the performance of organic solar cells (OSCs), yet the molecular-level mechanisms remain unclear. Here, we employ molecular dynamics (AIMD) and density functional theory (DFT) to elucidate the influence of typical additives of 1,8-diiodooctane (DIO) and 3,5-dichlorobromobenzene (DCBB) on molecular packing, electronic structures, and charge transport. It can be observed that both additives can enhance the stacking properties of the donor and acceptor materials, yet they have different effects on the local electrostatic environment.
View Article and Find Full Text PDFJ Phys Chem Lett
September 2025
Tianjin Key Laboratory of Film Electronic and Communication Devices, School of Integrated Circuit Science and Engineering, Tianjin University of Technology, Tianjin 300384, China.
Achieving UVA/B-selective, skin-inspired nociceptors with perception and blockade functions at the single-unit device level remains challenging. This is because the device necessitates distinct components for every performance metric, thereby leading to complex preparation processes and restricted performance, as well as the absence of deep UV (UVB and below)-selective semiconductors. Here, to address this, we develop a structure-simplification skin-inspired nociceptor using a reverse type-II CuAgSbI/MoS heterostructure.
View Article and Find Full Text PDFChem Sci
August 2025
Department of Chemistry and Biochemistry, Auburn University Auburn Alabama 36849 USA
Organic mixed ionic-electronic conducting polymers remain at the forefront of materials development for bioelectronic device applications. During electrochemical operation, structural dynamics and variations in electrostatic interactions in the polymer occur, which affect dual transport of the ions and electronic charge carriers. Such effects remain unclear due to a lack of spectroscopic methods capable of capturing these dynamics, which hinders the rational design of higher-performance polymers.
View Article and Find Full Text PDFChem Sci
August 2025
Department of Chemistry, University of Houston Houston Texas 77204 USA
Quantum mechanical tunnelling significantly influences the reactivity of strained ring systems, yet strategies for controlling such reactivity remain largely unexplored. Here, we identify geminal hyperconjugation, , electron delocalization between σ-bonds attached to a common atom, as a decisive electronic factor in governing heavy-atom tunnelling reactions involving three-membered rings. We illustrate this through a case study of the oxepin (1') ⇌ benzene oxide (1) equilibrium, recently shown to undergo solvent-controlled tunnelling at 3 K (, 2020, , 20318).
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