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Co-facial packing maximizes J but enforces \u0394\u03b5 \u2248 0, yielding symmetry-equivalent local-excitation-charge-transfer (LE-CT) manifolds near the charge-resonance\/excimer limit, whereas chemically differentiated donor\u2013acceptor systems impose \u0394\u03b5 \u226b J and favor localized CT states. The intermediate regime, with finite static \u0394\u03b5 while preserving strong coupling, thus remains difficult to access. Nature achieves this in photosynthetic special pairs by separating the structural origins of J (cofactor stacking) and \u0394\u03b5 (protein electrostatics). Inspired by this principle, we construct a scaffold-free hierarchical \u03c0-assembly of four C3-symmetric perylene diimide triads, which comprises strongly coupled dimeric cores and monomer-like peripheral units. Directional C\u2013H\u00b7\u00b7\u00b7O\u2550C hydrogen bonding renders the core chromophores electronically inequivalent, producing static \u0394\u03b5LE (\u223c12 meV) within a pair whose excitonic coupling, determined experimentally from a Spano vibronic analysis, is 93 meV. Electronic-structure calculations predict that this asymmetry is embedded in the lowest excited-state manifold at the Franck\u2013Condon geometry, where the modest ground-state asymmetry yields a much larger \u0394\u03b5CT (\u223c210 meV) splitting of opposing CT configurations. Femtosecond transient absorption resolves a 1.2 ps evolution toward increased ionic spectral character, while nanosecond spectroscopy and photoluminescence show persistence over \u223c20 ns as a radiatively active excited-state ensemble. These results establish hierarchical self-assembly as a strategy for decoupling electronic coupling from site-energy asymmetry and provide a structural basis for a directionally biased LE-CT manifold predicted by electronic-structure calculations and consistent with the observed excited-state dynamics.<\/jats:p>","DOI":"10.1021\/jacs.6c12873","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T12:01:18Z","timestamp":1790856078000},"page":"43389-43400","source":"Crossref","is-referenced-by-count":0,"title":["Decoupling\nElectronic Coupling and Site-Energy Asymmetry\nin a Scaffold-Free \u03c0-Assembly"],"prefix":"10.1021","volume":"148","author":[{"given":"Yifei","family":"Wei","sequence":"first","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jingjing","family":"Guo","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuchuan","family":"Xu","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4459-1602","authenticated-orcid":true,"given":"Wei","family":"Zhang","sequence":"additional","affiliation":[{"name":"Yonsei University , , ,","place":["Seoul, Korea, 03722"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xin-Yu","family":"Tong","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2975-9876","authenticated-orcid":true,"given":"Pavlo O.","family":"Dral","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5931-2901","authenticated-orcid":true,"given":"WanZhen","family":"Liang","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6912-8721","authenticated-orcid":true,"given":"Yun-Bao","family":"Jiang","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8668-2644","authenticated-orcid":true,"given":"Dongho","family":"Kim","sequence":"additional","affiliation":[{"name":"Yonsei University , , ,","place":["Seoul, Korea, 03722"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0064-3079","authenticated-orcid":true,"given":"Jianbin","family":"Lin","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9567-3010","authenticated-orcid":true,"given":"Hui-Jun","family":"Zhang","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]},{"name":"Xiamen University , , ,","place":["Xiamen, P. R. China, 361005"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,1]]},"reference":[{"key":"2026101414084235100_cit1","doi-asserted-by":"publisher","first-page":"1491","DOI":"10.1021\/cr030070z","article-title":"About supramolecular\nassemblies of \u03c0-conjugated systems","volume":"105","author":"Hoeben","year":"2005","journal-title":"Chem.\nRev."},{"issue":"2","key":"2026101414084235100_cit2","doi-asserted-by":"publisher","first-page":"564","DOI":"10.1039\/B809359H","article-title":"Self-assembled\n\u03c0-stacks of functional dyes in solution: structural and thermodynamic\nfeatures","volume":"38","author":"Chen","year":"2009","journal-title":"Chem. Soc. 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Rev."},{"issue":"3","key":"2026101414084235100_cit6","doi-asserted-by":"publisher","first-page":"429","DOI":"10.1021\/ar900233v","article-title":"The Spectral\nSignatures of Frenkel Polarons in H- and J-Aggregates","volume":"43","author":"Spano","year":"2010","journal-title":"Acc. Chem. Res."},{"issue":"9","key":"2026101414084235100_cit7","doi-asserted-by":"publisher","first-page":"1957","DOI":"10.1021\/acs.accounts.0c00397","article-title":"Mixed Electronic\nStates in Molecular Dimers: Connecting\nSinglet Fission, Excimer Formation, and Symmetry-Breaking Charge Transfer","volume":"53","author":"Young","year":"2020","journal-title":"Acc. Chem. 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Ed."},{"issue":"6","key":"2026101414084235100_cit20","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202421871","article-title":"Self-Assembled\nBent Perylenediimides","volume":"64","author":"Wang","year":"2025","journal-title":"Angew.\nChem., Int. Ed."},{"issue":"32","key":"2026101414084235100_cit21","doi-asserted-by":"publisher","first-page":"12789","DOI":"10.1021\/jacs.9b05723","article-title":"Bridge-Mediated Charge Separation\nin Isomeric N-Annulated Perylene Diimide Dimers","volume":"141","author":"Guo","year":"2019","journal-title":"J. Am. Chem. Soc."},{"issue":"34","key":"2026101414084235100_cit22","doi-asserted-by":"publisher","first-page":"15539","DOI":"10.1021\/jacs.2c03916","article-title":"Ultrafast\nSymmetry-Breaking Charge Separation in a Perylene Bisimide Dimer Enabled\nby Vibronic Coupling and Breakdown of Adiabaticity","volume":"144","author":"Hong","year":"2022","journal-title":"J. Am. Chem. Soc."},{"issue":"15","key":"2026101414084235100_cit23","doi-asserted-by":"publisher","first-page":"12730","DOI":"10.1021\/jacs.5c01205","article-title":"Ultrasmall\nOrganic Nanocrystal Photocatalyst Realizing Highly Efficient Symmetry\nBreaking Charge Separation and Transport","volume":"147","author":"Mao","year":"2025","journal-title":"J.\nAm. Chem. Soc."},{"issue":"50","key":"2026101414084235100_cit24","doi-asserted-by":"publisher","first-page":"34934","DOI":"10.1021\/jacs.4c14550","article-title":"Polarity\nof Ordered Solvent Molecules in 9,9\u2019-Bianthracene\nSingle Crystals Selects between Singlet Fission or Symmetry-Breaking\nCharge Separation","volume":"146","author":"Peinkofer","year":"2024","journal-title":"J. Am. Chem. 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Am. Chem.\nSoc."},{"issue":"32","key":"2026101414084235100_cit28","doi-asserted-by":"publisher","first-page":"15164","DOI":"10.1039\/D6SC03733J","article-title":"Symmetry-breaking\ncharge separation: from charge generation to functional charge utilization","volume":"17","author":"Zhang","year":"2026","journal-title":"Chem. Sci."},{"issue":"12","key":"2026101414084235100_cit29","doi-asserted-by":"publisher","first-page":"1910","DOI":"10.1021\/ar9001735","article-title":"Self-Assembly\nStrategies for Integrating Light Harvesting and Charge Separation\nin Artificial Photosynthetic Systems","volume":"42","author":"Wasielewski","year":"2009","journal-title":"Acc. Chem.\nRes."},{"issue":"2","key":"2026101414084235100_cit30","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1021\/acs.chemrev.6b00002","article-title":"Light Absorption\nand Energy Transfer in the Antenna Complexes of Photosynthetic Organisms","volume":"117","author":"Mirkovic","year":"2017","journal-title":"Chem. Rev."},{"issue":"10","key":"2026101414084235100_cit31","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1038\/nchem.1145","article-title":"Lessons from\nnature about solar light harvesting","volume":"3","author":"Scholes","year":"2011","journal-title":"Nat. Chem."},{"issue":"5160","key":"2026101414084235100_cit32","doi-asserted-by":"publisher","first-page":"810","DOI":"10.1126\/science.264.5160.810","article-title":"Dielectric Asymmetry in the Photosynthetic Reaction\nCenter","volume":"264","author":"Steffen","year":"1994","journal-title":"Science"},{"issue":"48","key":"2026101414084235100_cit33","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2313575120","article-title":"Harvesting\nelectrons and holes from photodriven symmetry-breaking\ncharge separation within a perylenediimide photosynthetic model dimer","volume":"120","author":"Bradley","year":"2023","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"issue":"8","key":"2026101414084235100_cit34","doi-asserted-by":"publisher","first-page":"1928","DOI":"10.1021\/acs.accounts.7b00176","article-title":"Cooperativity\nScale: A Structure\u2013Mechanism\nCorrelation in the Self-Assembly of Benzene-1,3,5-tricarboxamides","volume":"50","author":"Kulkarni","year":"2017","journal-title":"Acc. Chem. Res."},{"issue":"12","key":"2026101414084235100_cit35","doi-asserted-by":"publisher","first-page":"4500","DOI":"10.1021\/jacs.0c13245","article-title":"Perspectives\nin Dye Chemistry: A Rational Approach toward Functional Materials\nby Understanding the Aggregate State","volume":"143","author":"Bialas","year":"2021","journal-title":"J. Am.\nChem. Soc."},{"issue":"8","key":"2026101414084235100_cit36","doi-asserted-by":"publisher","first-page":"935","DOI":"10.1039\/D3CC04123A","article-title":"Frustrated \u03c0-stacking","volume":"60","author":"Zhang","year":"2024","journal-title":"Chem. Commun."},{"issue":"43","key":"2026101414084235100_cit37","doi-asserted-by":"publisher","first-page":"15273","DOI":"10.1002\/anie.201907838","article-title":"Discrete\n\u03c0-Stacks from Self-Assembled Perylenediimide Analogues","volume":"58","author":"Su","year":"2019","journal-title":"Angew. Chem., Int. Ed."},{"issue":"8","key":"2026101414084235100_cit38","doi-asserted-by":"publisher","first-page":"3712","DOI":"10.1021\/jacs.9b13559","article-title":"Supramolecular\nAlternating Donor-Acceptor Assembly toward Intercalated Covalent Organic\nFrameworks","volume":"142","author":"Li","year":"2020","journal-title":"J. Am. Chem. Soc."},{"issue":"15","key":"2026101414084235100_cit39","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202300786","article-title":"Unequal Perylene\nDiimide Twins in a Quadruple Assembly","volume":"62","author":"Chen","year":"2023","journal-title":"Angew.\nChem., Int. Ed."},{"issue":"7","key":"2026101414084235100_cit40","doi-asserted-by":"publisher","first-page":"786","DOI":"10.1038\/s41557-022-00927-y","article-title":"Accelerating\nSymmetry-breaking Charge Separation in a Perylenediimide Trimer Through\na Vibronically Coherent Dimer Intermediate","volume":"14","author":"Lin","year":"2022","journal-title":"Nat. Chem."},{"issue":"19","key":"2026101414084235100_cit41","doi-asserted-by":"publisher","first-page":"5438","DOI":"10.1021\/acs.orglett.7b02718","article-title":"Direct Synthesis of Large-Scale Ortho-Iodinated Perylene\nDiimides: Key Precursors for Functional Dyes","volume":"19","author":"Wu","year":"2017","journal-title":"Org. Lett."},{"issue":"39","key":"2026101414084235100_cit44","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202407242","article-title":"Ultrafast\nand Coherent Dynamics in\na Solvent Switchable \u201cPink Box\u201d Perylene Diimide Dimer","volume":"63","author":"Bressan","year":"2024","journal-title":"Angew. Chem., Int. Ed."},{"issue":"26","key":"2026101414084235100_cit45","doi-asserted-by":"publisher","first-page":"8284","DOI":"10.1021\/ja039820c","article-title":"Self-Assembly of Supramolecular Light-Harvesting Arrays\nfrom Covalent Multi-Chromophore Perylene-3,4:9,10-bis(dicarboximide)\nBuilding Blocks","volume":"126","author":"Ahrens","year":"2004","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"2026101414084235100_cit46","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1021\/jp208794t","article-title":"Absorption,\nCircular Dichroism, and Photoluminescence in Perylene Diimide Bichromophores:\nPolarization-Dependent H- and J-Aggregate Behavior","volume":"116","author":"Kistler","year":"2012","journal-title":"J. Phys. Chem. B"},{"issue":"25","key":"2026101414084235100_cit47","doi-asserted-by":"publisher","first-page":"11386","DOI":"10.1021\/jacs.2c03993","article-title":"\u03c0-Stacking-Dependent\nVibronic Couplings Drive Excited-State Dynamics in Perylenediimide\nAssemblies","volume":"144","author":"Kim","year":"2022","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"2026101414084235100_cit49","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1142\/S0219633612500113","article-title":"Atomic Dipole Moment Corrected Hirshfeld Population\nMethod","volume":"11","author":"Lu","year":"2012","journal-title":"J. Theor. Comput. Chem."},{"issue":"3","key":"2026101414084235100_cit50","doi-asserted-by":"publisher","first-page":"1032","DOI":"10.1021\/acs.jpclett.0c03514","article-title":"Electronic Couplings\nfor Photoinduced Charge Transfer and Excitation Energy Transfer Based\non Fragment Particle\u2013Hole Densities","volume":"12","author":"Wang","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"issue":"24","key":"2026101414084235100_cit51","doi-asserted-by":"publisher","first-page":"10329","DOI":"10.1021\/acs.jpclett.0c03210","article-title":"Excited-State Symmetry-Breaking\nCharge Separation Dynamics in Multibranched Perylene Diimide Molecules","volume":"11","author":"Kong","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"issue":"8","key":"2026101414084235100_cit52","doi-asserted-by":"publisher","first-page":"3872","DOI":"10.1021\/acs.jpcc.1c10712","article-title":"Photoinduced\nSymmetry Breaking-Charge Separation in the Aggregated State of Perylene\nDiimide: Effect of Hydrophobicity","volume":"126","author":"Ran","year":"2022","journal-title":"J. Phys.\nChem. 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