{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:46:55Z","timestamp":1792784815270,"version":"4.5.0"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T00:00:00Z","timestamp":1789084800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002367","name":"Chinese Academy of Sciences","doi-asserted-by":"publisher","award":["XDB0520103"],"award-info":[{"award-number":["XDB0520103"]}],"id":[{"id":"10.13039\/501100002367","id-type":"DOI","asserted-by":"publisher"}]},{"name":"National Basic Research Program of China (973 Program)","award":["2024YFB3614300"],"award-info":[{"award-number":["2024YFB3614300"]}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["22273105"],"award-info":[{"award-number":["22273105"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["22325305"],"award-info":[{"award-number":["22325305"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["52503220"],"award-info":[{"award-number":["52503220"]}],"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":[[2026,9,28]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Organic room-temperature phosphorescence (ORTP) with narrow emission bands is highly attractive for high-contrast biomedical imaging. However, most ORTP systems suffer from low efficiency due to weak spin\u2013orbit coupling, and their emission spectra are often broadened by strong electron-vibration coupling. Herein, we propose a descriptor-guided design framework to achieve efficient and narrowband ORTP through intramolecular noncovalent conformational locks (NoCLs). Two fundamental descriptors are established to link structure to photophysical properties: the NoCL strength S, a rigidity metric that governs electron-vibration coupling and dictates spectral bandwidth, and the orbital character \u03b3, which controls intersystem crossing and determines triplet-state abundance. Using these descriptors, we design a series of benzophenone derivatives bearing NoCL and identify the 2SOBr system, which exhibits the highest phosphorescence efficiency of 58.22% among the explored narrowband ORTP emitters, with a full width at half maximum 36 nm under ambient conditions. As a biological probe, 2SOBr enables lysosome-specific cellular imaging with high signal-to-noise ratios of 15.93, outperforming commercial green fluorescent probes (&amp;lt;10). This work establishes a quantitative structure-descriptor-property relationship that provides a strategy for the design of efficient narrowband organic phosphorescent materials and expands their potential for high-contrast optical imaging.<\/jats:p>","DOI":"10.1021\/jacsau.6c01042","type":"journal-article","created":{"date-parts":[[2026,9,12]],"date-time":"2026-09-12T04:01:33Z","timestamp":1789185693000},"page":"5370-5378","source":"Crossref","is-referenced-by-count":0,"title":["Descriptor-Guided\nDesign of High-Efficiency Narrowband\nPhosphorescent Probes for Bioimaging"],"prefix":"10.1021","volume":"6","author":[{"given":"Meihui","family":"Liu","sequence":"first","affiliation":[{"name":"University of Chinese Academy of Sciences , , ,","place":["Beijing, P. R. China, 100049"]},{"name":"KU Leuven , , Celestijnenlaan 200F , ,","place":["Leuven, Belgium, B-3001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuedong","family":"Qi","sequence":"additional","affiliation":[{"name":"University of Chinese Academy of Sciences , , ,","place":["Beijing, P. R. China, 100049"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhengyang","family":"Li","sequence":"additional","affiliation":[{"name":"University of Chinese Academy of Sciences , , ,","place":["Beijing, P. R. China, 100049"]},{"name":"University of South China , , , ,","place":["Hengyang, Hunan, P. R. China, 421001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaikai","family":"Wen","sequence":"additional","affiliation":[{"name":"The International Joint Institute of Tianjin University , ,","place":["Fuzhou, P. R. China, 350207"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-9885-0623","authenticated-orcid":true,"given":"Hao","family":"Chen","sequence":"additional","affiliation":[{"name":"Tianjin University , , ,","place":["Tianjin, China, 300354"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6102-2815","authenticated-orcid":true,"given":"Hui","family":"Huang","sequence":"additional","affiliation":[{"name":"The International Joint Institute of Tianjin University , ,","place":["Fuzhou, P. R. China, 350207"]},{"name":"Tianjin University , , ,","place":["Tianjin, China, 300354"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1777-8578","authenticated-orcid":true,"given":"Daniel","family":"Escudero","sequence":"additional","affiliation":[{"name":"KU Leuven , , Celestijnenlaan 200F , ,","place":["Leuven, Belgium, B-3001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8975-8413","authenticated-orcid":true,"given":"Qian","family":"Peng","sequence":"additional","affiliation":[{"name":"University of Chinese Academy of Sciences , , ,","place":["Beijing, P. R. China, 100049"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,11]]},"reference":[{"key":"2026092808090561800_cit1","doi-asserted-by":"publisher","first-page":"316","DOI":"10.1038\/86684","article-title":"A clearer\nvision for in vivo imaging","volume":"19","author":"Weissleder","year":"2001","journal-title":"Nat. Biotechnol."},{"key":"2026092808090561800_cit2","doi-asserted-by":"publisher","first-page":"217","DOI":"10.1126\/science.1124618","article-title":"The Fluorescent\nToolbox for Assessing Protein Location and Function","volume":"312","author":"Giepmans","year":"2006","journal-title":"Science"},{"key":"2026092808090561800_cit3","doi-asserted-by":"publisher","first-page":"1571","DOI":"10.1038\/s41563-021-01063-7","article-title":"A hybrid erbium(III)\u2013bacteriochlorin near-infrared\nprobe for multiplexed biomedical imaging","volume":"20","author":"Wang","year":"2021","journal-title":"Nat.\nMater."},{"key":"2026092808090561800_cit4","doi-asserted-by":"publisher","first-page":"1694","DOI":"10.1038\/s41563-025-02338-z","article-title":"Molecular afterglow\nimaging for biomedical applications","volume":"24","author":"Xu","year":"2025","journal-title":"Nat. Mater."},{"key":"2026092808090561800_cit5","doi-asserted-by":"publisher","first-page":"227","DOI":"10.1016\/S1387-2656(05)11007-2","article-title":"Cell and tissue\nautofluorescence research and diagnostic applications","volume":"11","author":"Monici","year":"2005","journal-title":"Biotechnol. Annu. Rev."},{"key":"2026092808090561800_cit6","doi-asserted-by":"publisher","first-page":"1249","DOI":"10.1038\/2211249a0","article-title":"Autofluorescence\nof Visual Receptors","volume":"221","author":"Liebman","year":"1969","journal-title":"Nature"},{"key":"2026092808090561800_cit7","doi-asserted-by":"publisher","first-page":"910","DOI":"10.1038\/nmeth817","article-title":"Fluorescence microscopy","volume":"2","author":"Lichtman","year":"2005","journal-title":"Nat.\nMethods"},{"key":"2026092808090561800_cit8","doi-asserted-by":"publisher","first-page":"12449","DOI":"10.1021\/jacs.4c15182","article-title":"Spaser Nanoprobes\nFamily for Narrow-Band\nMultiplexed Cell Imaging","volume":"147","author":"Wang","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026092808090561800_cit9","doi-asserted-by":"publisher","first-page":"102325","DOI":"10.1016\/j.chempr.2024.09.024","article-title":"Boosting narrow-band near-infrared-emitting\nefficiency of thulium by lattice modulation for reflective absorption\nbioimaging","volume":"11","author":"Wang","year":"2025","journal-title":"Chem"},{"key":"2026092808090561800_cit10","doi-asserted-by":"publisher","first-page":"6500","DOI":"10.1021\/acs.chemrev.7b00060","article-title":"Theory and\ncalculation of the phosphorescence\nphenomenon","volume":"117","author":"Baryshnikov","year":"2017","journal-title":"Chem. Rev."},{"key":"2026092808090561800_cit11","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1038\/nchem.984","article-title":"Activating efficient\nphosphorescence from purely organic materials by crystal design","volume":"3","author":"Bolton","year":"2011","journal-title":"Nat. Chem."},{"key":"2026092808090561800_cit12","doi-asserted-by":"publisher","first-page":"2111","DOI":"10.1038\/s41467-019-10033-2","article-title":"Enhancing\nthe performance of pure organic room-temperature phosphorescent luminophores","volume":"10","author":"Kenry","year":"2019","journal-title":"Nat. Commun."},{"key":"2026092808090561800_cit13","doi-asserted-by":"publisher","first-page":"940","DOI":"10.1021\/acs.accounts.0c00556","article-title":"Theory of\nLong-Lived Room-Temperature Phosphorescence\nin Organic Aggregates","volume":"54","author":"Peng","year":"2021","journal-title":"Acc. Chem. Res."},{"key":"2026092808090561800_cit14","doi-asserted-by":"publisher","first-page":"12160","DOI":"10.1002\/anie.201705945","article-title":"Organic nanocrystals\nwith bright red persistent room-temperature phosphorescence for biological\napplications","volume":"56","author":"Fateminia","year":"2017","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026092808090561800_cit15","doi-asserted-by":"publisher","first-page":"384","DOI":"10.1038\/nature24010","article-title":"Organic long persistent luminescence","volume":"550","author":"Kabe","year":"2017","journal-title":"Nature"},{"key":"2026092808090561800_cit16","doi-asserted-by":"publisher","first-page":"869","DOI":"10.1038\/s41578-020-0223-z","article-title":"Room-temperature\nphosphorescence from organic aggregates","volume":"5","author":"Zhao","year":"2020","journal-title":"Nat.\nRev. Mater."},{"key":"2026092808090561800_cit17","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202302629","article-title":"Modulating\nTriplet Excited States of Organic Semiconductors via Tuning Molecular\nConformation for Dual-ratiometric Thermometers","volume":"135","author":"Chen","year":"2023","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026092808090561800_cit18","doi-asserted-by":"publisher","first-page":"5045","DOI":"10.1021\/jacs.9b00859","article-title":"Pure Organic Room\nTemperature Phosphorescence from Excited Dimers in Self-Assembled\nNanoparticles under Visible and Near-Infrared Irradiation in Water","volume":"141","author":"Wang","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"2026092808090561800_cit19","doi-asserted-by":"publisher","first-page":"1606665","DOI":"10.1002\/adma.201606665","article-title":"Ultralong Phosphorescence of Water-Soluble\nOrganic Nanoparticles for In Vivo Afterglow Imaging","volume":"29","author":"Zhen","year":"2017","journal-title":"Adv. Mater."},{"key":"2026092808090561800_cit20","doi-asserted-by":"publisher","first-page":"2306617","DOI":"10.1002\/adma.202306617","article-title":"The Key Role\nof Molecular Packing in Luminescence Property:\nFrom Adjacent Molecules to Molecular Aggregates","volume":"37","author":"Liao","year":"2025","journal-title":"Adv. Mater."},{"key":"2026092808090561800_cit21","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202415637","article-title":"Organic Materials with Ultrabright\nPhosphorescence at Room Temperature under Physiological Conditions\nfor Bioimaging","volume":"64","author":"Gu","year":"2025","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026092808090561800_cit22","doi-asserted-by":"publisher","first-page":"678","DOI":"10.1038\/s41566-019-0476-5","article-title":"Narrowband\ndeep-blue organic light-emitting diode featuring an organoboron-based\nemitter","volume":"13","author":"Kondo","year":"2019","journal-title":"Nat. Photonics"},{"key":"2026092808090561800_cit23","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202301988","article-title":"A Simple Approach\nto Solution-Processible\nSmall-Molecule Multi-Resonance TADF Emitters for High-Performance\nNarrowband OLEDs","volume":"62","author":"Wang","year":"2023","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026092808090561800_cit24","doi-asserted-by":"publisher","first-page":"16018","DOI":"10.1002\/anie.201906881","article-title":"Self-Stabilized Amorphous\nOrganic\nMaterials with Room-Temperature Phosphorescence","volume":"58","author":"Xu","year":"2019","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026092808090561800_cit25","doi-asserted-by":"publisher","first-page":"2662","DOI":"10.1039\/D3TC04514E","article-title":"Molecular\ndesign, synthesis, properties, and applications of organic triplet\nemitters exhibiting blue, green, red and white room-temperature phosphorescence","volume":"12","author":"Stanitska","year":"2024","journal-title":"J. Mater. Chem. C"},{"key":"2026092808090561800_cit26","doi-asserted-by":"publisher","first-page":"4520","DOI":"10.1038\/s41467-024-48856-3","article-title":"Narrowband room temperature\nphosphorescence of closed-loop molecules through the multiple resonance\neffect","volume":"15","author":"Yao","year":"2024","journal-title":"Nat. Commun."},{"key":"2026092808090561800_cit27","doi-asserted-by":"publisher","first-page":"2412468","DOI":"10.1002\/adma.202412468","article-title":"Intrinsic Narrowband Blue Phosphorescent Materials and Their Applications\nin 3D Printed Self-monitoring Microfluidic Chips","volume":"36","author":"Kong","year":"2024","journal-title":"Adv. Mater."},{"key":"2026092808090561800_cit28","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202513685","article-title":"Narrowband Organic\nAfterglow Materials Exhibiting 11.2\nnm FWHM, 38% Phosphorescence Efficiency and 1.5 s Emission Lifetime\nUnder Ambient Conditions","volume":"137","author":"Jiang","year":"2025","journal-title":"Angew. Chem. Int.\nEd."},{"key":"2026092808090561800_cit29","doi-asserted-by":"publisher","first-page":"2210489","DOI":"10.1002\/adma.202210489","article-title":"Narrowband Organic\nAfterglow via\nPhosphorescence Fo\u0308rster Resonance Energy Transfer for Multifunctional\nApplications","volume":"35","author":"Zou","year":"2023","journal-title":"Adv. Mater."},{"key":"2026092808090561800_cit30","doi-asserted-by":"publisher","first-page":"10784","DOI":"10.1039\/D4SC02841D","article-title":"Fast, efficient, narrowband room-temperature\nphosphorescence from metal-free 1,2-diketones: rational design and\nthe mechanism","volume":"15","author":"Tani","year":"2024","journal-title":"Chem. Sci."},{"key":"2026092808090561800_cit31","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202214908","article-title":"The Effect of Molecular Conformations\nand Simulated \u201cSelf-Doping\u201d in Phenothiazine Derivatives\non Room-Temperature Phosphorescence","volume":"135","author":"Gao","year":"2023","journal-title":"Angew.\nChem. Int. Ed."},{"key":"2026092808090561800_cit32","doi-asserted-by":"publisher","first-page":"9946","DOI":"10.1002\/anie.201916057","article-title":"9,9-Dimethylxanthene\nDerivatives with Room-Temperature Phosphorescence: Substituent Effects\nand Emissive Properties","volume":"59","author":"Liao","year":"2020","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026092808090561800_cit33","doi-asserted-by":"publisher","first-page":"1010","DOI":"10.1021\/jacs.8b11224","article-title":"Efficient\nand long-lived room-temperature organic phosphorescence: theoretical\ndescriptors for molecular designs","volume":"141","author":"Ma","year":"2019","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026092808090561800_cit34","doi-asserted-by":"publisher","first-page":"1807268","DOI":"10.1002\/adma.201807268","article-title":"Suppressed\nTriplet Exciton Diffusion Due to Small Orbital Overlap as a Key Design\nFactor for Ultralong-Lived Room-Temperature Phosphorescence in Molecular\nCrystals","volume":"31","author":"Narushima","year":"2019","journal-title":"Adv. Mater."},{"key":"2026092808090561800_cit35","doi-asserted-by":"publisher","first-page":"1701244","DOI":"10.1002\/adma.201701244","article-title":"Visible-light-excited\nultralong organic phosphorescence by manipulating\nintermolecular interactions","volume":"29","author":"Cai","year":"2017","journal-title":"Adv. Mater."},{"key":"2026092808090561800_cit36","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/0471264318.ch1","article-title":"Ultrafast\nDynamics and Spectroscopy of Bacterial Photosynthetic Reaction Centers","volume":"121","author":"Lin","year":"2002","journal-title":"Adv. Chem. Phys."},{"key":"2026092808090561800_cit37","doi-asserted-by":"publisher","first-page":"2500","DOI":"10.1038\/s41467-023-38078-4","article-title":"A molecular descriptor\nof intramolecular noncovalent interaction for regulating optoelectronic\nproperties of organic semiconductors","volume":"14","author":"Liu","year":"2023","journal-title":"Nat. Commun."},{"key":"2026092808090561800_cit38","doi-asserted-by":"publisher","first-page":"1183","DOI":"10.1007\/s11426-013-4930-9","article-title":"Crystallization-induced\nphosphorescence of benzils\nat room temperature","volume":"56","author":"Gong","year":"2013","journal-title":"Sci. China Chem."},{"key":"2026092808090561800_cit39","volume-title":"Wallingford\nCT","author":"Frisch","year":"2016"},{"key":"2026092808090561800_cit40","doi-asserted-by":"publisher","first-page":"1563","DOI":"10.1021\/ct401111c","article-title":"Quantum\nMechanical Calculation of\nNoncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and\nSAPT Approaches","volume":"10","author":"Li","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"2026092808090561800_cit41","doi-asserted-by":"publisher","first-page":"084107","DOI":"10.1063\/1.3545971","article-title":"Density-functional\napproaches to noncovalent interactions: a comparison of dispersion\ncorrections (DFT-D), exchange-hole dipole moment (XDM) theory, and\nspecialized functionals","volume":"134","author":"Burns","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2026092808090561800_cit42","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"2026092808090561800_cit43","doi-asserted-by":"publisher","first-page":"893","DOI":"10.1021\/cr00005a013","article-title":"A quantum\ntheory of molecular structure and its applications","volume":"91","author":"Bader","year":"1991","journal-title":"Chem. Rev."},{"key":"2026092808090561800_cit44","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1002\/anie.198406271","article-title":"Chemical Bonds without\nBonding Electron Density \u2013 Does the\nDifference Electron-Density Analysis Suffice for a Description of\nthe Chemical Bond?","volume":"23","author":"Cremer","year":"1984","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"2026092808090561800_cit45","doi-asserted-by":"publisher","first-page":"224","DOI":"10.1093\/nsr\/nww024","article-title":"Organic Light-Emitting Diodes: Theoretical\nUnderstanding of Highly\nEfficient Materials and Development of Computational Methodology","volume":"4","author":"Shuai","year":"2017","journal-title":"Natl. Sci. Rev."},{"key":"2026092808090561800_cit46","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/j.physrep.2013.12.002","article-title":"Excited States Structure\nand Pprocesses: Understanding Organic Light-Emitting\nDiodes at the Molecular Level","volume":"537","author":"Shuai","year":"2014","journal-title":"Phys. Rep."},{"key":"2026092808090561800_cit47","doi-asserted-by":"publisher","DOI":"10.1002\/agt2.70013","article-title":"Excited State Structure\nand Decay Rates for Aggregates","volume":"6","author":"Shuai","year":"2025","journal-title":"Aggregate"},{"key":"2026092808090561800_cit48","doi-asserted-by":"publisher","first-page":"111","DOI":"10.4208\/cicc.2025.80.01","article-title":"Unraveling\nthe Impact of Non-Covalent Interactions and Different Donor Moieties\non Charge Transport in DPPT-Based Polymers","volume":"7","author":"Luo","year":"2025","journal-title":"Commun. Comput. Chem."}],"container-title":["JACS Au"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacsau.6c01042","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jaaucr\/article-pdf\/6\/9\/5370\/68490350\/jacsau.6c01042.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jaaucr\/article-pdf\/6\/9\/5370\/68490350\/jacsau.6c01042.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T12:31:53Z","timestamp":1790598713000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jaaucr\/article\/6\/9\/5370\/5428799\/Descriptor-Guided-Design-of-High-Efficiency"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,11]]},"references-count":48,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2026,9,11]]},"published-print":{"date-parts":[[2026,9,28]]}},"URL":"https:\/\/doi.org\/10.1021\/jacsau.6c01042","relation":{},"ISSN":["2691-3704"],"issn-type":[{"value":"2691-3704","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,11]]}}}