{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T03:49:59Z","timestamp":1780372199266,"version":"3.54.1"},"reference-count":88,"publisher":"Wiley","issue":"25","license":[{"start":{"date-parts":[[2023,6,27]],"date-time":"2023-06-27T00:00:00Z","timestamp":1687824000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2023,9,30]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>We have investigated the NMR chemical shift of <jats:sup>205<\/jats:sup>Tl in several thallium compounds, ranging from small covalent Tl(I) and Tl(III) molecules to supramolecular complexes with large organic ligands and some thallium halides. NMR calculations were run at the ZORA relativistic level, with and without spin\u2010orbit coupling using few selected GGA and hybrid functionals, namely BP86, PBE, B3LYP, and PBE0. We also tested solvent effects both at the optimization level and at the NMR calculation step. At the ZORA\u2010SO\u2010PBE0 (COSMO) level of theory we find a very good performance of the computational protocol that allows to discard or retain possible structures\/conformations based on the agreement between the calculated chemical shift and the experimental value.<\/jats:p>","DOI":"10.1002\/jcc.27176","type":"journal-article","created":{"date-parts":[[2023,6,27]],"date-time":"2023-06-27T13:44:54Z","timestamp":1687873494000},"page":"2016-2029","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Computational <scp>NMR<\/scp> spectroscopy of <scp><sup>205<\/sup>Tl<\/scp>"],"prefix":"10.1002","volume":"44","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3337-8395","authenticated-orcid":false,"given":"Giacomo","family":"Saielli","sequence":"first","affiliation":[{"name":"CNR Institute on Membrane Technology Unit of Padova  Padova Italy"},{"name":"Department of Chemical Sciences University of Padova  Padova Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,6,27]]},"reference":[{"key":"e_1_2_7_2_1","first-page":"90","volume":"13","author":"Hinton J. F.","year":"1992","journal-title":"Bull. Magn. Reson."},{"key":"e_1_2_7_3_1","volume-title":"EMagRes","author":"Hinton J. F.","year":"2007"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmr.2021.106944"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00343a046"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(19)42121-2"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2364(81)90205-5"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi00533a008"},{"key":"e_1_2_7_9_1","volume-title":"Thallium Toxic","author":"Kemnic T. R.","year":"2022"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.0c00365"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1214"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0066-4103(09)06701-5"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-40766-6_17"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00144"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/adts.201800084"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.95.054412"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00785"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mencom.2018.01.001"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.3390\/magnetochemistry8050050"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.3390\/magnetochemistry9010024"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.25196"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp025797q"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP01682C"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.5296"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.9b02367"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ssnmr.2008.08.003"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00723-021-01449-5"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.5111"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP05934B"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules24071250"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.1c03453"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct050173k"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2016.05.038"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2023.122011"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp711674y"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-011-0930-z"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0346559"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1203108109"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.4970"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1070\/RCR4976"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.466059"},{"key":"e_1_2_7_42_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.467943"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.472460"},{"key":"e_1_2_7_44_1","volume-title":"Encycl. Anal. Chem. Appl. Theory, Instrum","author":"Autschbach J.","year":"2006"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-003-0561-0"},{"key":"e_1_2_7_46_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005094"},{"key":"e_1_2_7_47_1","unstructured":"M. J. Frisch G. W. Trucks H. B. Schlegel G. E. Scuseria M. A. Robb J. R. Cheeseman G. Scalmani V. Barone G. A. Petersson H. Nakatsuji X. Li M. Caricato A. V. Marenich J. Bloino B. G. Janesko R. Gomperts B. Mennucci H. P. Hratchian J. V. Ortiz A. F. Izmaylov J. L. Sonnenberg D. Williams\u2010Young F. Ding F. Lipparini F. Egidi J. Goings B. Peng A. Petrone T. Henderson D. Ranasinghe V. G. 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. A. Montgomery Jr. J. E. Peralta F. Ogliaro M. J. Bearpark J. J. Heyd E. N. Brothers K. N. Kudin V. N. Staroverov T. A. Keith R. Kobayashi J. Normand K. Raghavachari A. P. Rendell J. C. Burant S. S. Iyengar J. Tomasi M. Cossi J. M. Millam M. Klene C. Adamo R. Cammi J. W. Ochterski R. L. Martin K. Morokuma O. Farkas J. B. Foresman D. J. Fox Gaussian Inc. Wallingford CT 2016."},{"key":"e_1_2_7_48_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1056"},{"key":"e_1_2_7_49_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050021"},{"key":"e_1_2_7_50_1","unstructured":"E. J. Baerends T. Ziegler A. J. Atkins J. Autschbach O. Baseggio D. Bashford A. B\u00e9rces F.M. Bickelhaupt C. Bo P. M. Boerrigter L. Cavallo C. Daul D. P. Chong D.V. Chulhai L. Deng R. M. Dickson J. M. Dieterich D. E. Ellis M. van Faassen L. Fan T. H. Fischer C. Fonseca Guerra M. Franchini A. Ghysels A. Giammona S. J. A. van Gisbergen A. Goez A. W. G\u00f6tz J. A. Groeneveld O. V. Gritsenko M. Gr\u00fcning S. Gusarov F. E. Harris P. van den Hoek Z. Hu C. R. Jacob H. Jacobsen L. Jensen L. Joubert J. W. Kaminski G. van Kessel C. K\u00f6nig F. Kootstra A. Kovalenko M. V. Krykunov E. van Lenthe D.A. McCormack A. Michalak M. Mitoraj S. M. Morton J. Neugebauer V. P. Nicu L. Noodleman V. P. Osinga S. Patchkovskii M. Pavanello C. A. Peeples P. H. T. Philipsen D. Post C. C. Pye H. Ramanantoanina P. Ramos W. Ravenek J. I. Rodr\u00edguez P. Ros R. R\u00fcger P. R. T. Schipper D. Schl\u00fcns H. van Schoot G. Schreckenbach J. S. Seldenthuis M. Seth J. G. Snijders M. Sol\u00e0 M. Stener M. Swart D. Swerhone V. Tognetti G. te Velde P. Vernooijs L. Versluis L. Visscher O. Visser F. Wang T. A. Wesolowski E. M. van Wezenbeek G. Wiesenekker S. K. Wolff T. K. Woo A. L. Yakovlev DF2017 SCM Theoretical Chemistry Vrije Universiteit Amsterdam The Netherlands 2017 http:\/\/www.scm.com."},{"key":"e_1_2_7_51_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_7_52_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.34.7406"},{"key":"e_1_2_7_53_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_7_54_1","doi-asserted-by":"publisher","DOI":"10.1139\/p80-159"},{"key":"e_1_2_7_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"e_1_2_7_56_1","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"e_1_2_7_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci600510j"},{"key":"e_1_2_7_58_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00725"},{"key":"e_1_2_7_59_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr9904009"},{"key":"e_1_2_7_60_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100002a024"},{"key":"e_1_2_7_61_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1997)61:6<899::AID-QUA3>3.0.CO;2-R"},{"key":"e_1_2_7_62_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.476630"},{"key":"e_1_2_7_63_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp901991s"},{"key":"e_1_2_7_64_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.56"},{"key":"e_1_2_7_65_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_7_66_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.78.1396"},{"key":"e_1_2_7_67_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478401"},{"key":"e_1_2_7_68_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"e_1_2_7_69_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1008193805436"},{"key":"e_1_2_7_70_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21224"},{"key":"e_1_2_7_71_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp305110k"},{"key":"e_1_2_7_72_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic100097v"},{"key":"e_1_2_7_73_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic025884x"},{"key":"e_1_2_7_74_1","doi-asserted-by":"publisher","DOI":"10.1039\/a908476b"},{"key":"e_1_2_7_75_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-006-0196-z"},{"key":"e_1_2_7_76_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00412a020"},{"key":"e_1_2_7_77_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2052520616003954"},{"key":"e_1_2_7_78_1","doi-asserted-by":"publisher","DOI":"10.3891\/acta.chem.scand.34a-0075"},{"key":"e_1_2_7_79_1","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.19834990420"},{"key":"e_1_2_7_80_1","doi-asserted-by":"publisher","DOI":"10.3891\/acta.chem.scand.36a-0055"},{"key":"e_1_2_7_81_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0365110X5000121X"},{"key":"e_1_2_7_82_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0020-1693(02)00692-8"},{"key":"e_1_2_7_83_1","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.654270105"},{"key":"e_1_2_7_84_1","doi-asserted-by":"publisher","DOI":"10.1039\/tf9595501075"},{"key":"e_1_2_7_85_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic9704602"},{"key":"e_1_2_7_86_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2004.06.029"},{"key":"e_1_2_7_87_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0020-1693(01)00481-9"},{"key":"e_1_2_7_88_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7DT04121G"},{"key":"e_1_2_7_89_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic0006192"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27176","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,17]],"date-time":"2023-08-17T11:14:53Z","timestamp":1692270893000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27176"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,6,27]]},"references-count":88,"journal-issue":{"issue":"25","published-print":{"date-parts":[[2023,9,30]]}},"alternative-id":["10.1002\/jcc.27176"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27176","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,6,27]]},"assertion":[{"value":"2023-04-07","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-05-23","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-06-27","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}