{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T01:46:24Z","timestamp":1792115184624,"version":"4.4.0"},"reference-count":63,"publisher":"Wiley","issue":"20","license":[{"start":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T00:00:00Z","timestamp":1792022400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T00:00:00Z","timestamp":1792022400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100004543","name":"China Scholarship Council","doi-asserted-by":"publisher","award":["202207960014"],"award-info":[{"award-number":["202207960014"]}],"id":[{"id":"10.13039\/501100004543","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,10,28]]},"abstract":"<jats:p>\n                    Methylaluminoxane (MAO) is the most widely used cocatalyst in metallocene\u2010catalyzed olefin polymerization, yet its structural basis for reactivity remains poorly understood. Here, we present a computational survey of ionization potentials across 118 MAO species with the general formula (AlOMe)\n                    <jats:sub>\n                      <jats:italic>n<\/jats:italic>\n                    <\/jats:sub>\n                    (AlMe\n                    <jats:sub>3<\/jats:sub>\n                    )\n                    <jats:sub>\n                      <jats:italic>m<\/jats:italic>\n                    <\/jats:sub>\n                    (\n                    <jats:italic>n<\/jats:italic>\n                    \u2009\u2009=\u2009\u20094\u201310), covering over 1100 aluminum sites classified by local coordination environment. The analysis is extended to experimentally relevant sizes through evaluation of sheet and cage models up to\n                    <jats:italic>n<\/jats:italic>\n                    \u2009=\u200918, including an ovalene\u2010type sheet model and crystallographically characterized 26,9 species. All energies are evaluated at the RI\u2010MP2 level. Ionization potentials become systematically more negative with increasing oligomer size, and sheet structures are more reactive than cages across the sizes studied. At experimentally relevant sizes, the reactive site landscape converges to two characteristic types: one for methide abstraction and one for dimethylaluminum cation cleavage, with the latter pathway becoming exceptionally favorable for the ovalene\u2010type sheet topology that matches the crystallographically confirmed MAO structure. The identification of specific sheet\u2010type species as the most reactive MAO components is consistent with the experimental observation that the catalytically active component of MAO is a minor species within the bulk material, providing a quantitative basis for understanding structure\u2013reactivity relationships in this industrially important cocatalyst.\n                  <\/jats:p>","DOI":"10.1002\/cphc.70583","type":"journal-article","created":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T01:25:47Z","timestamp":1792113947000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structure\u2013Reactivity Relationships in Methylaluminoxane: Ionization Potentials\u00a0Across Compositions and Morphologies"],"prefix":"10.1002","volume":"27","author":[{"given":"Xiaotong","family":"Mao","sequence":"first","affiliation":[{"name":"Department of Chemistry and Sustainable Technology University of Eastern Finland  Joensuu Finland"},{"name":"School of Chemistry and Chemical Engineering Qilu University of Technology (Shandong Academy of Sciences)  Jinan Shandong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wei","family":"Hu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Qilu University of Technology (Shandong Academy of Sciences)  Jinan Shandong China"},{"name":"State Key Laboratory of Precision and Intelligent Chemistry University of Science and Technology of China  Hefei Anhui China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6112-3483","authenticated-orcid":false,"given":"Scott","family":"Collins","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Sustainable Technology University of Eastern Finland  Joensuu Finland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0056-2698","authenticated-orcid":false,"given":"Mikko","family":"Linnolahti","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Sustainable Technology University of Eastern Finland  Joensuu Finland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,15]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","first-page":"390","DOI":"10.1002\/anie.198003901","article-title":"Living Polymers\u201d on Polymerization With Extremely Productive Ziegler Catalysts","volume":"19","author":"Sinn H.","year":"1980","journal-title":"Angewandte Chemie International Edition"},{"key":"e_1_2_9_3_1","doi-asserted-by":"crossref","first-page":"1391","DOI":"10.1021\/cr980462j","article-title":"Cocatalysts for Metal\u2010Catalyzed Olefin Polymerization:\u2009 Activators, Activation Processes, and Structure\u2212Activity Relationships","volume":"100","author":"Chen E. Y.\u2010X.","year":"2000","journal-title":"Chemical Reviews"},{"key":"e_1_2_9_4_1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1002\/ejic.201402978","article-title":"Methylalumoxane \u2013 History, Production, Properties, and Applications","volume":"2015","author":"Zijlstra H. S.","year":"2015","journal-title":"European Journal of Inorganic Chemistry"},{"key":"e_1_2_9_5_1","doi-asserted-by":"crossref","first-page":"661","DOI":"10.1038\/s41428-020-0325-x","article-title":"Precise control of coordination polymerization via the modification of methylaluminoxane (MAO)","volume":"52","author":"Tanaka R.","year":"2020","journal-title":"Polymer Journal"},{"key":"e_1_2_9_6_1","doi-asserted-by":"crossref","first-page":"3289","DOI":"10.1021\/ma202453u","article-title":"Discovery of Methylaluminoxane as Cocatalyst for Olefin Polymerization","volume":"45","author":"Kaminsky W.","year":"2012","journal-title":"Macromolecules"},{"key":"e_1_2_9_7_1","doi-asserted-by":"crossref","first-page":"9392","DOI":"10.1039\/D4CC03672G","article-title":"Controlled Hydrolysis of AlMe3 to Tetramethylalumoxane and a New Look at Incipient Adducts With Water","volume":"60","author":"Korona K.","year":"2024","journal-title":"Chemical Communications"},{"key":"e_1_2_9_8_1","doi-asserted-by":"crossref","first-page":"429","DOI":"10.1016\/S0277-5387(00)80597-5","article-title":"Alumoxanes: Synthesis, Structures, Complexes and Reactions","volume":"9","author":"Pasynkiewicz S.","year":"1990","journal-title":"Polyhedron"},{"key":"e_1_2_9_9_1","doi-asserted-by":"crossref","first-page":"15460","DOI":"10.1002\/chem.202102463","article-title":"Formation and Structure of Hydrolytic Methylaluminoxane Activators","volume":"27","author":"Collins S.","year":"2021","journal-title":"Chemistry \u2013 A European Journal"},{"key":"e_1_2_9_10_1","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1002\/masy.19950970105","article-title":"Proposals for Structure and Effect of Methylalumoxane Based on Mass Balances and Phase Separation Experiments","volume":"97","author":"Sinn H.","year":"1995","journal-title":"Macromolecular Symposia"},{"key":"e_1_2_9_11_1","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1002\/1521-3919(20010201)10:2<108::AID-MATS108>3.0.CO;2-E","article-title":"A Density Functional Theory (DFT) Quantum\u2010Chemical Approach to the Real Structure of Poly(methylaluminoxane)","volume":"10","author":"Zakharov I. I.","year":"2001","journal-title":"Macromolecular Theory and Simulations"},{"key":"e_1_2_9_12_1","doi-asserted-by":"crossref","first-page":"4464","DOI":"10.1021\/acscatal.0c05696","article-title":"Methylaluminoxane\u2019s Molecular Cousin: A Well\u2010Defined and \u201cComplete\u201d Al\u2010Activator for Molecular Olefin Polymerization Catalysts","volume":"11","author":"Zaccaria F.","year":"2021","journal-title":"ACS Catalysis"},{"key":"e_1_2_9_13_1","doi-asserted-by":"crossref","first-page":"17658","DOI":"10.1021\/acscatal.5c05698","article-title":"Mechanism of Action of MAO\u2019s Molecular Cousin","volume":"15","author":"Urciuoli G.","year":"2025","journal-title":"ACS Catalysis"},{"key":"e_1_2_9_14_1","doi-asserted-by":"crossref","first-page":"12869","DOI":"10.1021\/ja020646m","article-title":"Activation of Dimethyl Zirconocene by Methylaluminoxane (MAO)Size Estimate for Me\u2010MAO \u2010 Anions by Pulsed Field\u2010Gradient NMR","volume":"124","author":"Babushkin D. E.","year":"2002","journal-title":"Journal of the American Chemical Society"},{"key":"e_1_2_9_15_1","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/S1381-1169(98)00194-0","article-title":"The Metallocene\/Methylaluminoxane Catalysts Formation: EPR Spin Probe Study of Lewis Acidic Sites of Methylaluminoxane","volume":"139","author":"Talsi E. P.","year":"1999","journal-title":"Journal of Molecular Catalysis A: Chemical"},{"key":"e_1_2_9_16_1","doi-asserted-by":"crossref","first-page":"448","DOI":"10.1002\/1521-3935(20010201)202:3<448::AID-MACP448>3.0.CO;2-W","article-title":"Characterization of Aluminoxanes by ESR Spin Probe Method","volume":"202","author":"Wang Q.","year":"2001","journal-title":"Macromolecular Chemistry and Physics"},{"key":"e_1_2_9_17_1","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1021\/acs.macromol.7b02169","article-title":"The Multifaceted Role of Methylaluminoxane in Metallocene\u2010Based Olefin Polymerization Catalysis","volume":"51","author":"Velthoen M. E. Z.","year":"2018","journal-title":"Macromolecules"},{"key":"e_1_2_9_18_1","doi-asserted-by":"crossref","first-page":"4312","DOI":"10.1039\/D4QI02982H","article-title":"Comparison of PGSE NMR and ESI\u2010MS Measurements on Methylaluminoxane","volume":"12","author":"Rocchigiani L.","year":"2025","journal-title":"Inorganic Chemistry Frontiers"},{"key":"e_1_2_9_19_1","doi-asserted-by":"crossref","first-page":"3149","DOI":"10.1021\/om400256f","article-title":"Mass Spectrometric Characterization of Methylaluminoxane","volume":"32","author":"Trefz T. K.","year":"2013","journal-title":"Organometallics"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/d6dt01509c"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/D6DT01825D"},{"key":"e_1_2_9_22_1","doi-asserted-by":"crossref","first-page":"3106","DOI":"10.1002\/1099-0518(20000901)38:17<3106::AID-POLA120>3.0.CO;2-T","article-title":"Experimental and Theoretical Investigations of the Structure of Methylaluminoxane (MAO) Cocatalysts for Olefin Polymerization","volume":"38","author":"Ystenes M.","year":"2000","journal-title":"Journal of Polymer Science Part A: Polymer Chemistry"},{"key":"e_1_2_9_23_1","doi-asserted-by":"crossref","first-page":"e202508409","DOI":"10.1002\/anie.202508409","article-title":"Evidence for Methylaluminoxane (MAO) Molecular Structure and Reactivity From Ultrahigh Magnetic Field 27Al MAS NMR Spectroscopy Combined With DFT Calculations","volume":"64","author":"Szeto K.","year":"2025","journal-title":"Angewandte Chemie International Edition"},{"key":"e_1_2_9_24_1","doi-asserted-by":"crossref","first-page":"4711","DOI":"10.1021\/om1004447","article-title":"The Chemistry of Catalyst Activation: The Case of Group 4 Polymerization Catalysts","volume":"29","author":"Bochmann M.","year":"2010","journal-title":"Organometallics"},{"key":"e_1_2_9_25_1","doi-asserted-by":"crossref","first-page":"3354","DOI":"10.1021\/om4002878","article-title":"Probing the Structure of Methylalumoxane (MAO) by a Combined Chemical, Spectroscopic, Neutron Scattering, and Computational Approach","volume":"32","author":"Ghiotto F.","year":"2013","journal-title":"Organometallics"},{"key":"e_1_2_9_26_1","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/j.progpolymsci.2003.10.003","article-title":"Theoretical Studies of the Structure and Function of MAO (methylaluminoxane)","volume":"29","author":"Zurek E.","year":"2004","journal-title":"Progress in Polymer Science"},{"key":"e_1_2_9_27_1","doi-asserted-by":"crossref","first-page":"7133","DOI":"10.1002\/chem.201204450","article-title":"Screening the Thermodynamics of Trimethylaluminum\u2010Hydrolysis Products and Their Co\u2010Catalytic Performance in Olefin\u2010Polymerization Catalysis","volume":"19","author":"Linnolahti M.","year":"2013","journal-title":"Chemistry \u2013 A European Journal"},{"key":"e_1_2_9_28_1","doi-asserted-by":"crossref","first-page":"983","DOI":"10.2174\/0113852728343117241003175500","article-title":"Theoretical Study of Methylaluminoxane Formation","volume":"29","author":"Masliy A. N.","year":"2025","journal-title":"Current Organic Chemistry"},{"key":"e_1_2_9_29_1","doi-asserted-by":"crossref","first-page":"3279","DOI":"10.1021\/ic001444z","article-title":"A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)\n                     n\n                   Found in Methylaluminoxane (MAO) Solution","volume":"40","author":"Zurek E.","year":"2001","journal-title":"Inorganic Chemistry"},{"key":"e_1_2_9_30_1","doi-asserted-by":"crossref","first-page":"3369","DOI":"10.1002\/cphc.201700827","article-title":"Formation, Structure, and Composition of Methylaluminoxane","volume":"18","author":"Linnolahti M.","year":"2017","journal-title":"ChemPhysChem"},{"key":"e_1_2_9_31_1","doi-asserted-by":"crossref","first-page":"3331","DOI":"10.1002\/anie.200600197","article-title":"Are Aluminoxanes Nanotubular? Structural Evidence From a Quantum Chemical Study","volume":"45","author":"Linnolahti M.","year":"2006","journal-title":"Angewandte Chemie International Edition"},{"key":"e_1_2_9_32_1","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1021\/ic000845b","article-title":"Modeling the Dynamic Equilibrium between Oligomers of (AlOCH3)\n                     n\n                   in Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach","volume":"40","author":"Zurek E.","year":"2001","journal-title":"Inorganic Chemistry"},{"key":"e_1_2_9_33_1","doi-asserted-by":"crossref","first-page":"8753","DOI":"10.1002\/chem.202100271","article-title":"Spectroscopic Studies of Synthetic Methylaluminoxane: Structure of Methylaluminoxane Activators","volume":"27","author":"Joshi A.","year":"2021","journal-title":"Chemistry\u00a0\u2013 A European Journal"},{"key":"e_1_2_9_34_1","doi-asserted-by":"crossref","first-page":"1326","DOI":"10.1002\/cphc.202100268","article-title":"Are Methylaluminoxane Activators Sheets?","volume":"22","author":"Collins S.","year":"2021","journal-title":"ChemPhysChem"},{"key":"e_1_2_9_35_1","doi-asserted-by":"crossref","first-page":"5977","DOI":"10.1002\/chem.200400428","article-title":"Theoretical Studies of Aluminoxane Chains, Rings, Cages, and Nanostructures","volume":"10","author":"Linnolahti M.","year":"2004","journal-title":"Chemistry\u00a0\u2013 A European Journal"},{"key":"e_1_2_9_36_1","doi-asserted-by":"crossref","first-page":"8556","DOI":"10.1021\/ma501892v","article-title":"The Dynamic Equilibrium Between (AlOMe)\n                     n\n                   Cages and (AlOMe)\n                     n\n                   \u00b7(AlMe3)\n                     m\n                   Nanotubes in Methylaluminoxane (MAO): A First\u2010Principles Investigation","volume":"47","author":"Falls Z.","year":"2014","journal-title":"Macromolecules"},{"key":"e_1_2_9_37_1","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/j.theochem.2006.10.030","article-title":"Calculation of the Relative Stability of Molecular Alumoxanes","volume":"805","author":"Earley C. W.","year":"2007","journal-title":"Journal of Molecular Structure: THEOCHEM"},{"key":"e_1_2_9_38_1","doi-asserted-by":"crossref","first-page":"1803","DOI":"10.1021\/acs.organomet.7b00153","article-title":"Additive and Aging Effects on Methylalumoxane Oligomers","volume":"36","author":"Zijlstra H. S.","year":"2017","journal-title":"Organometallics"},{"key":"e_1_2_9_39_1","doi-asserted-by":"crossref","first-page":"546","DOI":"10.1039\/D0SC05075J","article-title":"Real\u2010Time Analysis of Methylalumoxane Formation","volume":"12","author":"Joshi A.","year":"2021","journal-title":"Chemical Science"},{"key":"e_1_2_9_40_1","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1039\/D5QI01957E","article-title":"Structure of the Most Stable Methylaluminoxane Anion [(MeAlO)16(Me3Al)6Me]\u2010 and Its Precursor","volume":"13","author":"Bharti M.","year":"2026","journal-title":"Inorganic Chemistry Frontiers"},{"key":"e_1_2_9_41_1","doi-asserted-by":"crossref","first-page":"1424","DOI":"10.1126\/science.adm7305","article-title":"Structure of Methylaluminoxane (MAO): Extractable [Al(CH3)2]+ for Precatalyst Activation","volume":"384","author":"Luo L.","year":"2024","journal-title":"Science"},{"key":"e_1_2_9_42_1","doi-asserted-by":"crossref","first-page":"e202300856","DOI":"10.1002\/cphc.202300856","article-title":"Sheet Models for Methylaluminoxane (MAO) Activators? a Theoretical Case Study Involving Rac\u2010Me2Si(\u03b75\u2010C9H6)2Zr (SBIZr) Complexes","volume":"25","author":"Collins S.","year":"2024","journal-title":"ChemPhysChem"},{"key":"e_1_2_9_43_1","doi-asserted-by":"crossref","first-page":"6767","DOI":"10.1039\/D4NR05188B","article-title":"Elucidation of the Nano\u2010Sized Molecular Structure of Methylaluminoxane Using Synchrotron X\u2010Ray Total Scattering","volume":"17","author":"Wada T.","year":"2025","journal-title":"Nanoscale"},{"key":"e_1_2_9_44_1","doi-asserted-by":"crossref","first-page":"3026","DOI":"10.1016\/j.eurpolymj.2005.05.041","article-title":"Coordination Polymerization at Very Low Amounts of Methylaluminoxane as Cocatalyst","volume":"41","author":"Schellenberg J.","year":"2005","journal-title":"European Polymer Journal"},{"key":"e_1_2_9_45_1","doi-asserted-by":"crossref","first-page":"e202200759","DOI":"10.1002\/cphc.202200759","article-title":"Ionization of Cp2ZrMe2 and Lewis Bases by Methylaluminoxane: Computational Insights","volume":"24","author":"Collins S.","year":"2023","journal-title":"ChemPhysChem"},{"key":"e_1_2_9_46_1","doi-asserted-by":"crossref","first-page":"2331","DOI":"10.1039\/D4DT03124E","article-title":"A Cooperative Model for Metallocene Catalyst Activation by Methylaluminoxane","volume":"54","author":"Collins S.","year":"2025","journal-title":"Dalton Transactions"},{"key":"e_1_2_9_47_1","doi-asserted-by":"crossref","first-page":"4073","DOI":"10.1021\/cr040670d","article-title":"\u201cBound but Not Gagged\u201d\u2010Immobilizing Single\u2010Site \u03b1\u2010Olefin Polymerization Catalysts","volume":"105","author":"Severn J. R.","year":"2005","journal-title":"Chemical Reviews"},{"key":"e_1_2_9_48_1","doi-asserted-by":"crossref","first-page":"107626","DOI":"10.1016\/j.jmgm.2020.107626","article-title":"The Mechanism of the Reaction Between MAO and TMA: DFT Study of the Electronic Structure and Characterization of Transition States for [AlOMe]6, [AlOMe]9 and [AlOMe]16 Cages","volume":"99","author":"Teixeira V. E.","year":"2020","journal-title":"Journal of Molecular Graphics & Modelling"},{"key":"e_1_2_9_49_1","doi-asserted-by":"crossref","first-page":"e70220","DOI":"10.1002\/cplu.70220","article-title":"From Cages to Sheets: Computational Elucidation of Methylaluminoxane Structure and Reactivity","volume":"91","author":"Linnolahti M.","year":"2026","journal-title":"ChemPlusChem"},{"key":"e_1_2_9_50_1","doi-asserted-by":"crossref","first-page":"18478","DOI":"10.1039\/D6CP00806B","article-title":"Density Functional Benchmarks for Methylaluminoxane: Successes, Biases, and Transferability Limits","volume":"28","author":"V\u00e4h\u00e4kangas A.","year":"2026","journal-title":"Physical Chemistry Chemical Physics"},{"key":"e_1_2_9_51_1","doi-asserted-by":"crossref","first-page":"e202404642","DOI":"10.1002\/chem.202404642","article-title":"Methylaluminoxane Reactivities and Anionic Structures: From Small Oligomers to Large Sheets","volume":"31","author":"Mao X.","year":"2025","journal-title":"Chemistry \u2013 A European Journal"},{"key":"e_1_2_9_52_1","doi-asserted-by":"crossref","first-page":"16816","DOI":"10.1021\/ja064545q","article-title":"Methyaluminoxane (MAO) Polymerization Mechanism and Kinetic Model From Ab Initio Molecular Dynamics and Electronic Structure Calculations","volume":"128","author":"Negureanu L.","year":"2006","journal-title":"Journal of the American Chemical Society"},{"key":"e_1_2_9_53_1","doi-asserted-by":"crossref","first-page":"13323","DOI":"10.1021\/ja109457j","article-title":"Thermochemistry of the Initial Steps of Methylaluminoxane Formation. Aluminoxanes and Cycloaluminoxanes by Methane Elimination From Dimethylaluminum Hydroxide and Its Dimeric Aggregates","volume":"133","author":"Glaser R.","year":"2011","journal-title":"Journal of the American Chemical Society"},{"key":"e_1_2_9_54_1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","article-title":"The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06\u2010Class Functionals and 12 other Functionals","volume":"120","author":"Zhao Y.","year":"2008","journal-title":"Theoretical Chemistry Accounts"},{"key":"e_1_2_9_55_1","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","article-title":"Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr","volume":"100","author":"Sch\u00e4fer A.","year":"1994","journal-title":"The Journal of Chemical Physics"},{"key":"e_1_2_9_56_1","volume-title":"Gaussian 16","author":"Frisch M. J.","year":"2016"},{"key":"e_1_2_9_57_1","doi-asserted-by":"crossref","first-page":"134101","DOI":"10.1063\/1.4821834","article-title":"Natural Triple Excitations in Local Coupled Cluster Calculations With Pair Natural Orbitals","volume":"139","author":"Riplinger C.","year":"2013","journal-title":"The Journal of Chemical Physics"},{"key":"e_1_2_9_58_1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy","volume":"7","author":"Weigend F.","year":"2005","journal-title":"Physical Chemistry Chemical Physics"},{"key":"e_1_2_9_59_1","first-page":"e1606","article-title":"Software Update: The ORCA Program System\u2014Version 5.0","volume":"12","author":"Neese F.","year":"2022","journal-title":"Wiley Interdisciplinary Reviews: Computational Molecular Science"},{"key":"e_1_2_9_60_1","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1002\/masy.19950970104","article-title":"New Understanding of the Co\u2010Catalytic Activity of Alumoxanes: The Opening of a Black Box","volume":"97","author":"Barron A. R.","year":"1995","journal-title":"Macromolecular Symposia"},{"key":"e_1_2_9_61_1","doi-asserted-by":"crossref","first-page":"5514","DOI":"10.1021\/om960677o","article-title":"Reaction of Amines With [(tBu)Al(\u03bc3\u2010O)]6: Determination of the Steric Limitation of a Latent Lewis Acid","volume":"15","author":"Koide Y.","year":"1996","journal-title":"Organometallics"},{"key":"e_1_2_9_62_1","doi-asserted-by":"crossref","first-page":"1941","DOI":"10.1021\/om980046p","article-title":"Characterization of Methylaluminoxanes and Determination of Trimethylaluminum Using Proton NMR","volume":"17","author":"Imhoff D. W.","year":"1998","journal-title":"Organometallics"},{"key":"e_1_2_9_63_1","doi-asserted-by":"crossref","first-page":"e202300342","DOI":"10.1002\/cphc.202300342","article-title":"Cages Versus Sheets: A Critical Comparison in the Size Range Expected for Methylaluminoxane (MAO)","volume":"24","author":"Collins S.","year":"2023","journal-title":"ChemPhysChem"},{"key":"e_1_2_9_64_1","doi-asserted-by":"crossref","first-page":"18721","DOI":"10.1039\/D5CC05347A","article-title":"Olefin Insertion using Ansa \u2010Zirconocenes and Methylaluminoxane (MAO) Involves Janus\u2010like, Sheet Anions","volume":"61","author":"Bharti M.","year":"2025","journal-title":"Chemical Communications"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.70583","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cphc.70583","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.70583","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T01:25:56Z","timestamp":1792113956000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.70583"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,15]]},"references-count":63,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2026,10,28]]}},"alternative-id":["10.1002\/cphc.70583"],"URL":"https:\/\/doi.org\/10.1002\/cphc.70583","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,15]]},"assertion":[{"value":"2026-07-20","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-09-18","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-10-15","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70583"}}