ArticleNature communications2023
A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors.
Article in Nature communications, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
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- Organic polymers tuned the photocatalytic activity of inorganic semiconductors in polymer-semiconductor composites: a critical review.RSC advances · 2026Review
- High performance organic solar cell enabled by manipulating the exciton dissociation and charge transfer via dielectric engineering.Nature communications · 2026Article
- Asymmetric Xanthene with Noncovalent Conformation Locks to Attain High Fluorescence >1500 nm.Journal of the American Chemical Society · 2026Article
- Theoretical insights into site-specific heavy-atom effects on MR-TADF emitters: modulation of spin-orbit coupling and color purity.Chemical science · 2026Article
- Conformational entropy tuning in nonfused-ring electron acceptors for low-cost and record-efficiency organic solar cells.National science review · 2026Article
- Chlorination-controlled aggregation and film-formation kinetics enabling high-efficiency organic solar cells with low-cost linear conjugated polymers.Nature communications · 2026Article
- S···O Conformation Locks Synergistic Alkoxy Chain Engineering of NIR-II Phototheranostic Molecules for Precision Hepatocellular Carcinoma Theranostics.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- High-performance organic semiconductor near-infrared and shortwave-infrared photodetectors: a materials and device roadmap.Chemical science · 2025Review
- Discrete μACS omega · 2025Article
- Contribution of Nonaxial n → σ* Orbital Interactions in Tetrel Bonding: A Case Study on Si…N Interactions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Strategic molecular engineering of non-fused non-fullerene acceptors: efficiency advances and mechanistic insight.Chemical science · 2025Review
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Non-Covalent Interactions and Helical Packing in Thiophene-Phenylene Copolymers: Tuning Solid-State Ordering and Charge Transport for Organic Field-Effect Transistors.Chemistry of materials : a publication of the American Chemical Society · 2025Article
- A DFT Study of Band-Gap Tuning in 2D Black Phosphorus via LiInternational journal of molecular sciences · 2024Article
- Open-shell Poly(3,4-dioxythiophene) Radical for Highly Efficient Photothermal Conversion.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In recent years, intramolecular noncovalent interaction has become an important means to modulate the optoelectronic performances of organic/polymeric semiconductors. However, it lacks a deep understanding and a direct quantitative relationship among the molecular geometric structure, strength of noncovalent interaction, and optoelectronic properties in organic/polymeric semiconductors. Herein, upon systematical theoretical calculations on 56 molecules with and without noncovalent interactions (X···Y, X = O, S, Se, Te; Y = C, F, O, S, Cl), we reveal the essence of the interactions and the dependence of its strength on the molecular geometry. Importantly, a descriptor S is established as a function of several basic geometric parameters to well characterize the noncovalent interaction energy, which exhibits a good inverse correlation with the reorganization energies of the photo-excited states or electron-pumped charged states in organic/polymeric semiconductors. In particular, the experimental
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