{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:42:57Z","timestamp":1792784577938,"version":"4.5.0"},"reference-count":72,"publisher":"American Chemical Society (ACS)","issue":"41","license":[{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:00:00Z","timestamp":1791244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100007129","name":"Natural Science Foundation of Shandong Province","doi-asserted-by":"publisher","award":["ZR2023MB146"],"award-info":[{"award-number":["ZR2023MB146"]}],"id":[{"id":"10.13039\/501100007129","id-type":"DOI","asserted-by":"publisher"}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["12574303"],"award-info":[{"award-number":["12574303"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Aggregation-induced emission (AIE) materials have attracted broad interest due to their efficient solid-state luminescence, yet a direct and predictable conversion of aggregation-caused quenching (ACQ) molecules into AIE systems remains a significant challenge. Recent experimental studies suggest that water (H2O) can modulate molecular packing to induce ACQ-to-AIE transitions, but the underlying molecular mechanism remains elusive. Here, we employ the density functional theory (DFT), time-dependent DFT (TD-DFT), ONIOM (QM\/MM), and molecular dynamics simulations to systematically unravel the H2O-mediated ACQ-to-AIE mechanism in 3,5-diacetyl-1,4-dihydro-2,6-lutidine (DDL). Our results reveal that the nonradiative decay of DDL is associated with the couplings between the \u03c0\u03c0* and n\u03c0* states. In solution, the weak fluorescence of DDL originates from efficient nonradiative decay associated with the strong couplings between the \u03c0\u03c0* and n\u03c0* states, where acetyl-group-related vibrational modes make an important contribution to the nonradiative process. In pure DDL aggregates, the n\u03c0* state remains energetically competitive, thereby facilitating dark-state-mediated nonradiative relaxation and giving rise to ACQ. Upon incorporation of H2O into the crystal lattice, \u03c0\u2013\u03c0 stacking is disrupted, the slip angles increase, and molecular vibrations are restricted. More importantly, the \u03c0\u03c0*\/n\u03c0* energy gap at the Franck\u2013Condon region is enlarged, which weakens the vibronic interaction between the bright \u03c0\u03c0* state and the dark n\u03c0* state. As a result, access to the dark n\u03c0* state is suppressed, and radiative decay from the \u03c0\u03c0*-min becomes more competitive. Notably, H2O molecules act not only as hydrogen-bond acceptors and donors, but also form a stable intermolecular hydrogen-bonding network that restricts the structural relaxation of the acetyl group. The mechanism is consistent with the experimentally observed enhancement of fluorescence quantum yield from 0.95% to 25.6%. This work elucidates the molecular principles underlying the H2O-mediated ACQ-to-AIE transitions and offers a conceptually significant framework for designing solid-state luminescent materials without chemical modification.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04700","type":"journal-article","created":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T12:01:38Z","timestamp":1791288098000},"page":"8098-8109","source":"Crossref","is-referenced-by-count":0,"title":["Unraveling the\nMechanism of ACQ-to-AIE Transformation\nof 3,5-Diacetyl-1,4-dihydro-2,6-lutidine: Dark-State Suppression via\nHydrogen-Bond-Mediated Molecular Packing"],"prefix":"10.1021","volume":"130","author":[{"given":"Yuxi","family":"Wang","sequence":"first","affiliation":[{"name":"Dalian University of Technology , , ,","place":["Dalian, China, 116024"]},{"name":"Shandong University , , ,","place":["Qingdao, China, 266237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ning","family":"Li","sequence":"additional","affiliation":[{"name":"Ministry of Education , , ,","place":["Dalian, China, 116024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenzhi","family":"Li","sequence":"additional","affiliation":[{"name":"Dalian University of Technology , , ,","place":["Dalian, China, 116024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shaohua","family":"Wei","sequence":"additional","affiliation":[{"name":"Ministry of Education , , ,","place":["Dalian, China, 116024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5669-9015","authenticated-orcid":true,"given":"Yan","family":"Su","sequence":"additional","affiliation":[{"name":"Dalian University of Technology , , ,","place":["Dalian, China, 116024"]},{"name":"Ministry of Education , , ,","place":["Dalian, China, 116024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9618-7038","authenticated-orcid":true,"given":"Panwang","family":"Zhou","sequence":"additional","affiliation":[{"name":"Shandong University , , ,","place":["Qingdao, China, 266237"]},{"name":"Dalian Institute of Chemical Physics, Chinese Academy of Sciences , , ,","place":["Dalian, China, 116023"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,6]]},"reference":[{"issue":"39","key":"2026101508074228400_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202303304","article-title":"Hot-Exciton Mechanism and AIE Effect\nBoost the Performance of Deep-Red Emitters in Non-Doped OLEDs","volume":"35","author":"Du","year":"2023","journal-title":"Adv. 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Sci."},{"issue":"7","key":"2026101508074228400_cit4","doi-asserted-by":"publisher","DOI":"10.1002\/agt2.70410","article-title":"Unlocking the Full\nPotential of Immunotherapy: Visualizing and Remodeling the Tumor Immune\nMicroenvironment with Aggregation-Induced Emission Luminogens","volume":"7","author":"Tan","year":"2026","journal-title":"Aggregate"},{"issue":"4","key":"2026101508074228400_cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.xinn.2025.101081","article-title":"Unlocking New Frontiers\nin Bioimaging: The Power of FLIM-AIE Integration","volume":"7","author":"Blas-Go\u0301mez","year":"2026","journal-title":"Innovation"},{"issue":"32","key":"2026101508074228400_cit6","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202406047","article-title":"Bioinspired AIE Nanomedicine: A Burgeoning\nTechnology for Fluorescence Bioimaging and Phototheranostics","volume":"36","author":"Li","year":"2024","journal-title":"Adv. Mater."},{"issue":"13","key":"2026101508074228400_cit7","doi-asserted-by":"publisher","first-page":"4580","DOI":"10.1021\/jacs.6b00846","article-title":"Light-Emitting\nSuperstructures with Anion Effect: Coordination-Driven Self-Assembly\nof Pure Tetraphenylethylene Metallacycles and Metallacages","volume":"138","author":"Yan","year":"2016","journal-title":"J. Am. Chem. Soc."},{"issue":"28","key":"2026101508074228400_cit8","doi-asserted-by":"publisher","first-page":"6150","DOI":"10.1039\/C8SC01485J","article-title":"Organic Emitter\nIntegrating Aggregation-Induced Delayed\nFluorescence and Room-Temperature Phosphorescence Characteristics,\nand Its Application in Time-Resolved Luminescence Imaging","volume":"9","author":"Ni","year":"2018","journal-title":"Chem. 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Phys."},{"issue":"9","key":"2026101508074228400_cit24","doi-asserted-by":"publisher","DOI":"10.1002\/asia.202401617","article-title":"Investigation of\nAggregation Induced Emission Mechanism of Tetrabenzoheptafulvalene\nDerivative by Spin-Flip Time-Dependent Density Functional Theory (SF-TDDFT)","volume":"20","author":"Aarzoo","year":"2025","journal-title":"Chem. - Asian J."},{"key":"2026101508074228400_cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2023.111616","article-title":"The Inter-Molecular Hydrogen Bonds Modulated Reversible ACQ-AIE Conversion\nand Dual-States Sensing Applications of Shikimic Acid Derived Hydrogen\nBond Dimers","volume":"219","author":"Zhang","year":"2023","journal-title":"Dyes Pigm."},{"issue":"1","key":"2026101508074228400_cit26","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1007\/s10853-024-09970-1","article-title":"Aggregation Induced Emission (AIE)\nCompounds with Barbiturate Groups: The Relationship between Intermolecular\nHydrogen Bonding and AIE Effects","volume":"60","author":"Guo","year":"2025","journal-title":"J. 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Technol."},{"key":"2026101508074228400_cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.carbpol.2021.117641","article-title":"Photoluminescence-Enhanced\nCholesteric Films: Coassembling Copper Nanoclusters with Cellulose\nNanocrystals","volume":"257","author":"Liu","year":"2021","journal-title":"Carbohydr. Polym."},{"key":"2026101508074228400_cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2022.137933","article-title":"H2O Brace Molecules to\nSlip Stack: Transform ACQ to AIE for Latent Fingerprints Recognition","volume":"450","author":"Han","year":"2022","journal-title":"Chem. Eng. J."},{"issue":"7","key":"2026101508074228400_cit35","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional\nThermochemistry. III. The Role of Exact Exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. 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