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Although theoretical modeling offers insights into film luminescence, conventional computational strategies face significant limitations. Given the large-scale nature of these systems, which encompass thousands of atoms, full-scale quantum mechanical (QM) simulations are impractical. Existing methodologies often integrate molecular mechanics (MM) with QM, yet such hybrid frameworks introduce inaccuracies in excited-state calculations. To address these challenges, this study proposes a multilevel computational protocol employing a hybrid QM\/QM approach. Density functional theory (DFT) was used for the [Eu\u00ad(dbm)4]\u2212 complex (dbm = 1,3-diphenyl-1,3-propanedione), while the polymeric environment was treated using the GFNn-xTB method. The protocol demonstrated strong agreement between experimental and theoretical emission quantum yields (QY) for both the isolated complex and [Eu\u00ad(dbm)4]\u2212\/PMMA or PVDF films. Our findings revealed that angular and length distortions in the Eu\u2013O bonds within PVDF were induced by increased packing around the complex, impacting the ligand-EuIII energy transfer by elevating the triplet state energy. These results underscore the predictive capabilities of the hybrid QM\/QM strategy, offering a robust alternative for deciphering opto-structural relationships in LnIII-based polymeric films.<\/jats:p>","DOI":"10.1021\/acsomega.5c02434","type":"journal-article","created":{"date-parts":[[2025,7,12]],"date-time":"2025-07-12T12:58:53Z","timestamp":1752325133000},"page":"30563-30575","source":"Crossref","is-referenced-by-count":14,"title":["Unfolding the Photophysical\nBehavior of Luminescent\nPolymeric Films Containing \u03b2\u2011Diketonate Tetrakis EuIII Complexes via Multilayer Quantum Mechanics"],"prefix":"10.1021","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1963-9854","authenticated-orcid":true,"given":"Leonardo\nF.","family":"Saraiva","sequence":"first","affiliation":[{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Presidente\nPrudente, Brazil, 19060-900"]},{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Sa\u0303o Jose\u0301 do Rio Preto, Brazil, 15054-000"]},{"name":"University of Aveiro , , ,","place":["Aveiro, Portugal, 3810-193"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ariane C. F.","family":"Beltrame","sequence":"additional","affiliation":[{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Presidente\nPrudente, Brazil, 19060-900"]},{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Sa\u0303o Jose\u0301 do Rio Preto, Brazil, 15054-000"]},{"name":"University of Eastern Piedmont \u201cA. Avogadro\u201d , , ,","place":["Vercelli, Italy, 13100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Airton G.","family":"Bispo-Jr","sequence":"additional","affiliation":[{"name":"University of Sa\u0303o Paulo (USP) , , ,","place":["Sa\u0303o Paulo, Brazil, 05508-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Felipe S. M.","family":"Canisares","sequence":"additional","affiliation":[{"name":"University of Sa\u0303o Paulo (USP) , , ,","place":["Sa\u0303o Paulo, Brazil, 05508-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2432-0992","authenticated-orcid":true,"given":"Albano N.","family":"Carneiro Neto","sequence":"additional","affiliation":[{"name":"University of Aveiro , , ,","place":["Aveiro, Portugal, 3810-193"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Renaldo T.","family":"Moura Jr","sequence":"additional","affiliation":[{"name":"Federal Rural University of Pernambuco (UFRPE) , , ,","place":["Cabo de Santo Agostinho, Brazil, 54518-430"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9658-5626","authenticated-orcid":true,"given":"E.","family":"Kraka","sequence":"additional","affiliation":[{"name":"Southern Methodist University (SMU) , , , ,","place":["Dallas, Texas, United States, 75725"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergio A. M.","family":"Lima","sequence":"additional","affiliation":[{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Presidente\nPrudente, Brazil, 19060-900"]},{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Sa\u0303o Jose\u0301 do Rio Preto, Brazil, 15054-000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9607-0510","authenticated-orcid":true,"given":"Ana M.","family":"Pires","sequence":"additional","affiliation":[{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Presidente\nPrudente, Brazil, 19060-900"]},{"name":"Sa\u0303o Paulo State University (UNESP) , , ,","place":["Sa\u0303o Jose\u0301 do Rio Preto, Brazil, 15054-000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,7,12]]},"reference":[{"key":"2026081812235176600_cit1","doi-asserted-by":"publisher","first-page":"6130","DOI":"10.1002\/anie.202013867","article-title":"Lanthanide-Based\nMolecular Cluster-Aggregates: Optical Barcoding and White-Light Emission\nwith Nanosized {Ln20} Compounds","volume":"60","author":"Ga\u0301lico","year":"2021","journal-title":"Angew. Chem., Int. Ed."},{"issue":"39","key":"2026081812235176600_cit2","doi-asserted-by":"publisher","first-page":"47052","DOI":"10.1021\/acsami.1c13684","article-title":"Inside-Out\/Outside-In Tunability in Nanosized Lanthanide-Based\nMolecular Cluster-Aggregates: Modulating the Luminescence Thermometry\nPerformance via Composition Control","volume":"13","author":"Ga\u0301lico","year":"2021","journal-title":"ACS Appl.\nMater. Interfaces"},{"issue":"37","key":"2026081812235176600_cit3","doi-asserted-by":"publisher","first-page":"44137","DOI":"10.1021\/acsami.3c10648","article-title":"Composition Control\nin Molecular Cluster-Aggregates: A Toolbox for Optical Output Tunability via Energy Transfer Pathways","volume":"15","author":"Calado","year":"2023","journal-title":"ACS\nAppl. Mater. Interfaces"},{"key":"2026081812235176600_cit4","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/bs.hpcre.2019.08.001","article-title":"Chapter 310-Modeling intramolecular\nenergy transfer in lanthanide chelates. A critical review and recent\nadvances","volume":"56","author":"Carneiro\nNeto","year":"2019","journal-title":"Handb. Phys. Chem. Rare Earths"},{"key":"2026081812235176600_cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-31164-z","article-title":"Preparation of photonic\nmolecular trains via soft-crystal polymerization of lanthanide complexes","volume":"13","author":"Ferreira\nda Rosa","year":"2022","journal-title":"Nat. Commun."},{"key":"2026081812235176600_cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-26927-z","article-title":"Charging\nand ultralong phosphorescence of lanthanide facilitated organic complex","volume":"12","author":"Thor","year":"2021","journal-title":"Nat. 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Mater."},{"key":"2026081812235176600_cit14","doi-asserted-by":"publisher","first-page":"3992","DOI":"10.1039\/D3SM00239J","article-title":"PMMA or\nPVDF films\nblended with \u03b2-diketonate tetrakis EuIII or TbIII complexes used as downshifting coatings of near-UV LEDs","volume":"19","author":"Beltrame","year":"2023","journal-title":"Soft Matter"},{"key":"2026081812235176600_cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2022.110300","article-title":"Salts of Lanthanide\u00ad(III) Hexafluoroacetylacetonates\n[Ln = Sm\u00ad(III), Eu\u00ad(III) and Tb\u00ad(III)] with Dipyridylammonium cations:\nSynthesis, characterization, photophysical properties and OLED fabritcation","volume":"203","author":"Ilmi","year":"2022","journal-title":"Dyes Pigm."},{"issue":"16","key":"2026081812235176600_cit16","doi-asserted-by":"publisher","first-page":"8407","DOI":"10.1021\/ic500966z","article-title":"A EuIII Tetrakis\u00ad(\u03b2-diketonate)\nDimeric Complex: Photophysical Properties, Structural Elucidation\nby Sparkle\/AM1 Calculations, and Doping into PMMA Films and Nanowires","volume":"53","author":"Biju","year":"2014","journal-title":"Inorg. Chem."},{"issue":"4","key":"2026081812235176600_cit17","doi-asserted-by":"publisher","first-page":"1201","DOI":"10.1021\/acsaenm.3c00026","article-title":"Lanthanide-Directed\nLuminescent \u201cSoft\u201d Coordination Polymer Gels: White\nLight Emission, Anticounterfeiting, and Thin-Film-Based Sensing","volume":"1","author":"Alam","year":"2023","journal-title":"ACS Appl. Eng. Mater."},{"issue":"2","key":"2026081812235176600_cit18","doi-asserted-by":"publisher","first-page":"116","DOI":"10.1002\/flm2.16","article-title":"Envolving photonic\nauthentication with sustainable luminescent smart e-tags","volume":"1","author":"Dias","year":"2024","journal-title":"FlexMat"},{"issue":"12","key":"2026081812235176600_cit19","doi-asserted-by":"publisher","first-page":"3156","DOI":"10.3390\/ma14123156","article-title":"Thermal, Spectroscopy\nand Luminescent Characterization of Hybrid PMMA\/Lanthanide Complex\nMaterials","volume":"14","author":"Gil-Kowalczyk","year":"2021","journal-title":"Materials"},{"issue":"18","key":"2026081812235176600_cit20","doi-asserted-by":"publisher","first-page":"16922","DOI":"10.1007\/s10854-019-01639-9","article-title":"Development of highly\nluminescent PMMA films doped\nwith Eu3+ \u03b2-diketonate coordinated on ancillary ligand","volume":"30","author":"Francisco","year":"2019","journal-title":"J. Mater. Sci.: Mater. Electron."},{"key":"2026081812235176600_cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2024.175319","article-title":"Luminescence\nunder UV\u00ad(A, B and C)\nand sunlight exposure of tetrakis Tb3+ carboxylate complexes\ndoped in different polymers","volume":"1002","author":"Assunc\u0327a\u0303o","year":"2024","journal-title":"J. Alloys Compd."},{"issue":"9","key":"2026081812235176600_cit22","doi-asserted-by":"publisher","DOI":"10.1002\/asia.202401612","article-title":"Spectroscopic\nand theoretical tools unravel the thermally-stabilized behavior of\nEu3+-Based complex incorporated in sustainable urethanesil\nfilm","volume":"20","author":"Caixeta","year":"2025","journal-title":"Chem. - Asian J."},{"key":"2026081812235176600_cit23","doi-asserted-by":"publisher","first-page":"14226","DOI":"10.1039\/D3TC02269B","article-title":"Unrevealing\nthe\nopto-structural features of luminescente polymeric films containing\nEuIII-doped phosphors through spectroscopic and theoretical\nperspectives","volume":"11","author":"Saraiva","year":"2023","journal-title":"J. Mater. Chem. C"},{"issue":"15","key":"2026081812235176600_cit24","doi-asserted-by":"publisher","first-page":"10492","DOI":"10.1021\/acs.inorgchem.0c00808","article-title":"Selecting\nQuantum-Chemical Methods\nfor Lanthanide-Containing Molecules: A Balance between Accuracy and\nEfficiency","volume":"59","author":"McCarver","year":"2020","journal-title":"Inorg. Chem."},{"key":"2026081812235176600_cit25","doi-asserted-by":"publisher","first-page":"5097","DOI":"10.1039\/D3TC04127A","article-title":"Towards opto-structural\nparameters to enhance the circularly\npolarized luminescence brightness of EuIII \u03b2-diketone\ncomplexes with chiral auxiliary ligands","volume":"12","author":"Diogenis","year":"2024","journal-title":"J.\nMater. Chem. 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Theory Comput."},{"issue":"9","key":"2026081812235176600_cit34","doi-asserted-by":"publisher","first-page":"5301","DOI":"10.1021\/acs.chemrev.5b00584","article-title":"Semiempirical Quantum\nMechanical Methods for Noncovalent Interactions for Chemical and Biochemical\nApplications","volume":"116","author":"Christensen","year":"2016","journal-title":"Chem. Rev."},{"key":"2026081812235176600_cit35","doi-asserted-by":"publisher","first-page":"17860","DOI":"10.1039\/D3CP02178E","article-title":"ONIOM meets\nxtb: efficient, accurate, and robust multi-layer simulations across\nthe periodic table","volume":"25","author":"Plett","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081812235176600_cit36","doi-asserted-by":"publisher","first-page":"750","DOI":"10.1103\/PhysRev.127.750","article-title":"Optical\nAbsorption Intensities of Rare-Earth Ions","volume":"127","author":"Judd","year":"1962","journal-title":"Phys.\nRev."},{"key":"2026081812235176600_cit37","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.1701366","article-title":"Intensities\nof Crystal Spectra of Rare-Earth Ions","volume":"37","author":"Ofelt","year":"1962","journal-title":"J. Chem.\nPhys."},{"key":"2026081812235176600_cit38","doi-asserted-by":"publisher","first-page":"4770","DOI":"10.1016\/j.jnoncrysol.2008.04.023","article-title":"Mechanism\nof non-radiative energy transfer involving lanthanides ions revisited","volume":"354","author":"Malta","year":"2008","journal-title":"J. Non-Cryst. 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Alloys Compd."},{"issue":"50","key":"2026081812235176600_cit41","doi-asserted-by":"publisher","first-page":"28497","DOI":"10.1021\/acs.jpcc.6b10778","article-title":"Effects of Dopant Addition on Lattice and Luminescence\nIntensity Parameters of Eu\u00ad(III)-Doped Lanthanum Orthovanadate","volume":"120","author":"Shyichuk","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"2026081812235176600_cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.jlumin.2023.119972","article-title":"Judd-Ofelt analysis,\noptical and\nstructural features of borate glass doped with erbium oxide","volume":"263","author":"El-Hady","year":"2023","journal-title":"J. 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