{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T19:22:10Z","timestamp":1774293730128,"version":"3.50.1"},"reference-count":59,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2022,2,17]],"date-time":"2022-02-17T00:00:00Z","timestamp":1645056000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["389577027"],"award-info":[{"award-number":["389577027"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["PD\/BD\/142849\/2018"],"award-info":[{"award-number":["PD\/BD\/142849\/2018"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["PD\/00065\/2013"],"award-info":[{"award-number":["PD\/00065\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["UIDB\/50011\/2020"],"award-info":[{"award-number":["UIDB\/50011\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["UIDP\/50011\/2020"],"award-info":[{"award-number":["UIDP\/50011\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["LA\/P\/0006\/2020"],"award-info":[{"award-number":["LA\/P\/0006\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2022,3,7]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    ITQ\u201013 is a medium\u2010pore zeolite that can be prepared in all\u2010silica form and as silicogermanate with Si\/Ge ratios as low as 3. Usually synthesised in the presence of fluoride, ITQ\u201013 is among the very few systems containing fluoride anions in two distinct cage types, cube\u2010like\n                    <jats:italic>d4r<\/jats:italic>\n                    units and [4\u2009\u22c5\u20095\n                    <jats:sup>6<\/jats:sup>\n                    ] cages. Here, dispersion\u2010corrected density functional theory (DFT) calculations are used to investigate the energetically most favourable Ge distributions for Si\/Ge ratios between 55 and 6. The calculations show Ge atoms are incorporated at both the corners of\n                    <jats:italic>d4r<\/jats:italic>\n                    cages and at the basal plane of the [4\u2009\u22c5\u20095\n                    <jats:sup>6<\/jats:sup>\n                    ] cages, in accordance with\n                    <jats:sup>19<\/jats:sup>\n                    F\u2005NMR spectroscopy. Two Ge atoms at adjacent corners of [4\u2009\u22c5\u20095\n                    <jats:sup>6<\/jats:sup>\n                    ] cages are stable at the highest Ge content considered (Si\/Ge=6). Such a local environment has not yet been considered in the experimental literature. A calculation of the corresponding\n                    <jats:sup>19<\/jats:sup>\n                    F\u2005NMR resonance points to overlap with other resonances, which might preclude its clear identification. Additional calculations investigate the variation of the dynamic behaviour of the fluoride anions as a function of the local environment as well as the selective defluorination of the [4\u2009\u22c5\u20095\n                    <jats:sup>6<\/jats:sup>\n                    ] cages.\n                  <\/jats:p>","DOI":"10.1002\/chem.202104298","type":"journal-article","created":{"date-parts":[[2022,1,26]],"date-time":"2022-01-26T07:44:23Z","timestamp":1643183063000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Elucidating the Germanium Distribution in ITQ\u201013 Zeolites by Density Functional Theory**"],"prefix":"10.1002","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5133-1537","authenticated-orcid":false,"given":"Michael","family":"Fischer","sequence":"first","affiliation":[{"name":"Faculty of Geosciences University of Bremen  Klagenfurter Stra\u00dfe 2\u20134 28359 Bremen Germany"},{"name":"Bremen Center for Computational Materials Science (BCCMS) University of Bremen  28359 Bremen Germany"},{"name":"MAPEX Center for Materials and Processes University of Bremen  28359 Bremen Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0325-2356","authenticated-orcid":false,"given":"Carlos","family":"Bornes","sequence":"additional","affiliation":[{"name":"CICECO Aveiro Institute of Materials Department of Chemistry University of Aveiro  3810-193 Aveiro Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1028-8354","authenticated-orcid":false,"given":"Lu\u00eds","family":"Mafra","sequence":"additional","affiliation":[{"name":"CICECO Aveiro Institute of Materials Department of Chemistry University of Aveiro  3810-193 Aveiro Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0417-9402","authenticated-orcid":false,"given":"Jo\u00e3o","family":"Rocha","sequence":"additional","affiliation":[{"name":"CICECO Aveiro Institute of Materials Department of Chemistry University of Aveiro  3810-193 Aveiro Portugal"}]}],"member":"311","published-online":{"date-parts":[[2022,2,17]]},"reference":[{"key":"e_1_2_9_1_1","unstructured":"T. Boix M. Puche M.\u2005A. Camblor A. Corma Synthetic Porous Crystalline Material ITQ-13 Its Synthesis and Use 2002 US Patent 6471941B1."},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200390304"},{"key":"e_1_2_9_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200390304"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2005.11.038"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm034515b"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuproc.2017.01.050"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11244-013-0170-7"},{"key":"e_1_2_9_7_1","unstructured":"C. Baerlocher L.\u2005B. McCusker http:\/\/ www.iza-structure.org\/databases\/ 2021."},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp1030027"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp064278a"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201101237"},{"key":"e_1_2_9_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201101237"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm2025735"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ssnmr.2017.05.002"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm502953s"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201804973"},{"key":"e_1_2_9_15_1","first-page":"345","volume":"28","author":"Caullet P.","year":"1991","journal-title":"Eur. J. Solid State Inorg. Chem."},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja9840549"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1039\/b419131e"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.200500634"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8TA03879A"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CY01594K"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jechem.2015.12.003"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0378438"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2005.01.021"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp065092e"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm300861e"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp510495w"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.8b10770"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2020.110425"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0007045"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2004.12.014"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2770708"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-005-0655-y"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.447334"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.31.1695"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889811038970"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00179a005"},{"key":"e_1_2_9_40_1","unstructured":"M.\u2005J. Frisch G.\u2005W. Trucks H.\u2005B. Schlegel G.\u2005E. Scuseria M.\u2005A. Robb J.\u2005R. Cheeseman G. Scalmani V. Barone G.\u2005A. Petersson H. Nakatsuji X. Li M. Caricato A. V Marenich J. Bloino B.\u2005G. Janesko R. Gomperts B. Mennucci H.\u2005P. Hratchian J. V Ortiz A.\u2005F. Izmaylov J.\u2005L. Sonnenberg D. Williams-Young F. Ding F. Lipparini F. Egidi J. Goings B. Peng A. Petrone T. Henderson D. Ranasinghe V.\u2005G. Zakrzewski J. Gao N. Rega G. Zheng W. Liang M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven K. Throssell J.\u2005A. Montgomery Jr. J.\u2005E. Peralta F. Ogliaro M.\u2005J. Bearpark J.\u2005J. Heyd E.\u2005N. Brothers K.\u2005N. Kudin V.\u2005N. Staroverov T.\u2005A. Keith R. Kobayashi J. Normand K. Raghavachari A.\u2005P. Rendell J.\u2005C. Burant S.\u2005S. Iyengar J. Tomasi M. Cossi J.\u2005M. Millam M. Klene C. Adamo R. Cammi J.\u2005W. Ochterski R.\u2005L. Martin K. Morokuma O. Farkas J.\u2005B. Foresman D.\u2005J. Fox Gaussian 16 Revision C.01 Gaussian Inc. Wallingford CT 2016 2016."},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_9_43_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_9_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"e_1_2_9_45_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(96)00917-7"},{"key":"e_1_2_9_46_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jfluchem.2020.109625"},{"key":"e_1_2_9_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5085394"},{"key":"e_1_2_9_48_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.1c01440"},{"key":"e_1_2_9_49_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm011141i"},{"key":"e_1_2_9_50_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm071824j"},{"key":"e_1_2_9_51_1","doi-asserted-by":"publisher","DOI":"10.1039\/b801115j"},{"key":"e_1_2_9_52_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739476001551"},{"key":"e_1_2_9_53_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-016-0129-3"},{"key":"e_1_2_9_54_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199728231"},{"key":"e_1_2_9_54_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19971092438"},{"key":"e_1_2_9_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.9b11608"},{"key":"e_1_2_9_56_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0108767300008734"}],"container-title":["Chemistry \u2013 A European Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/chem.202104298","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/chem.202104298","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/chem.202104298","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T14:07:14Z","timestamp":1760278034000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/chem.202104298"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,2,17]]},"references-count":59,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2022,3,7]]}},"alternative-id":["10.1002\/chem.202104298"],"URL":"https:\/\/doi.org\/10.1002\/chem.202104298","archive":["Portico"],"relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2021-3n170-v2","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv-2021-3n170","asserted-by":"object"}]},"ISSN":["0947-6539","1521-3765"],"issn-type":[{"value":"0947-6539","type":"print"},{"value":"1521-3765","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,2,17]]},"assertion":[{"value":"2021-12-01","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-02-17","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202104298"}}