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<p>Electron delocalization governs charge transport, optical absorption, magnetism, and catalytic behavior across organic, inorganic, and hybrid materials. Although delocalization is a foundational concept in quantum chemistry, existing reviews typically address it either through isolated descriptors or within specific material classes, leaving a gap in cross-scale design interpretation. This review presents a unified, mechanism-driven framework that explicitly links molecular-scale delocalization—arising from orbital overlap, aromatic stabilization, and electronic coupling—to macroscopic functionality, including mobility, exciton diffusion, redox stability, and spin communication. By critically comparing π-conjugated polymers, covalent and metal–organic frameworks, transition-metal dichalcogenides, and hybrid perovskites, we show how planarity, connectivity, stacking geometry, and metal–ligand hybridization control the magnitude, directionality, and coherence length of delocalized states. Quantitative descriptors spanning real-space, energetic, and band-structure formalisms (including ELF, EDDB, MCI, and band dispersion) are evaluated within a common interpretive context. Emerging machine-learning approaches that learn transferable delocalization signatures from electronic-structure data are discussed as complementary tools for predictive and inverse materials design. The review concludes by distilling cross-length-scale design heuristics that balance delocalization, stability, and scalability, positioning electron delocalization not merely as a diagnostic concept but as an actionable design principle for next-generation optoelectronic, catalytic, and quantum materials.</p>

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Electron delocalization as a design principle in functional materials: from molecular structure to macroscopic properties

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Debajit Dutta,
  • Priyanka Dutta,
  • Gobinda Prasad Chutia

摘要

Electron delocalization governs charge transport, optical absorption, magnetism, and catalytic behavior across organic, inorganic, and hybrid materials. Although delocalization is a foundational concept in quantum chemistry, existing reviews typically address it either through isolated descriptors or within specific material classes, leaving a gap in cross-scale design interpretation. This review presents a unified, mechanism-driven framework that explicitly links molecular-scale delocalization—arising from orbital overlap, aromatic stabilization, and electronic coupling—to macroscopic functionality, including mobility, exciton diffusion, redox stability, and spin communication. By critically comparing π-conjugated polymers, covalent and metal–organic frameworks, transition-metal dichalcogenides, and hybrid perovskites, we show how planarity, connectivity, stacking geometry, and metal–ligand hybridization control the magnitude, directionality, and coherence length of delocalized states. Quantitative descriptors spanning real-space, energetic, and band-structure formalisms (including ELF, EDDB, MCI, and band dispersion) are evaluated within a common interpretive context. Emerging machine-learning approaches that learn transferable delocalization signatures from electronic-structure data are discussed as complementary tools for predictive and inverse materials design. The review concludes by distilling cross-length-scale design heuristics that balance delocalization, stability, and scalability, positioning electron delocalization not merely as a diagnostic concept but as an actionable design principle for next-generation optoelectronic, catalytic, and quantum materials.