Computational Study of Linker Polarity Effects on Optical Electron Transfer in Imine- and Acylhydrazone-Linked Covalent Organic Frameworks Using Fragment Models.

Junjin Chen, Dongdong Qi, Jianzhuang Jiang

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In one paragraph

Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

3 authors.

Junjin ChenBeijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.

Dongdong QiBeijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.

Jianzhuang JiangBeijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.

Funding

Fundamental Research Funds for the Central Universities FRF-BD-25-014

6 · The paper itself

Abstract

Covalent organic frameworks (COFs) have become a research hotspot in photocatalytic materials in recent years due to their highly ordered structures, tunable topologies, and excellent optoelectronic properties. However, the relationship between linker polarity and the direction of optical electron transfer between adjacent structural units remains poorly understood. This study employs density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to systematically investigate the effects of polarity reversal in imine and acylhydrazone linkers, as well as different fragment models, on the effective optical net electron transfer. To this end, four representative fragment models (K01-K04) were constructed to simulate linear, multi-connected, and branched environments. The results show that, across all models, the direction of the effective optical net electron transfer from phenyl unit (

Indexed as

covalent organic frameworkDFTelectron transferphotosynthesispolarityTDDFT

Identifiers

PMID41976219

DOI10.3390/molecules31071179

PMCPMC13074386

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LicenceCC BY

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.