{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T04:45:22Z","timestamp":1782881122655,"version":"3.54.5"},"reference-count":66,"publisher":"Royal Society of Chemistry (RSC)","issue":"23","license":[{"start":{"date-parts":[[2026,5,21]],"date-time":"2026-05-21T00:00:00Z","timestamp":1779321600000},"content-version":"vor","delay-in-days":140,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Fluorine NMR in tantalum(\n                    <jats:sc>v<\/jats:sc>\n                    ) and niobium(\n                    <jats:sc>v<\/jats:sc>\n                    ) fluorochlorobromo complexes has been analyzed by means of relativistic DFT protocols.\n                  <\/jats:p>","DOI":"10.1039\/d6cp01530a","type":"journal-article","created":{"date-parts":[[2026,5,21]],"date-time":"2026-05-21T08:23:22Z","timestamp":1779351802000},"page":"14155-14164","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Relativistic DFT-NMR of\n                    <sup>19<\/sup>\n                    F in tantalum(\n                    <scp>v<\/scp>\n                    ) and niobium(\n                    <scp>v<\/scp>\n                    ) fluorohalides"],"prefix":"10.1039","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3337-8395","authenticated-orcid":false,"given":"Giacomo","family":"Saielli","sequence":"first","affiliation":[{"name":"CNR \u2013 ITM, Institute on Membrane Technology \u201cEnrico Drioli\u201d, Padova Unit, Via Marzolo 1, 35131, Padova, Italy"},{"name":"Department of Chemical Sciences, University of Padova, Via Marzolo 1, 35131, Padova, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP01530A\/cit1\/1","doi-asserted-by":"crossref","first-page":"e202402820","DOI":"10.1002\/chem.202402820","volume":"31","author":"Werle","year":"2025","journal-title":"Chem. \u2013 A Eur. J."},{"key":"D6CP01530A\/cit2\/1","author":"Dolbier","unstructured":"W. R.Dolbier , Guide to Fluorine NMR for Organic Chemists, 2008"},{"key":"D6CP01530A\/cit3\/1","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1006\/snmr.2002.0063","volume":"22","author":"Harris","year":"2002","journal-title":"Solid State Nucl. Magn. Reson."},{"key":"D6CP01530A\/cit4\/1","doi-asserted-by":"crossref","first-page":"109625","DOI":"10.1016\/j.jfluchem.2020.109625","volume":"238","author":"Fedorov","year":"2020","journal-title":"J. Fluorine Chem."},{"key":"D6CP01530A\/cit5\/1","doi-asserted-by":"crossref","first-page":"110093","DOI":"10.1016\/j.jfluchem.2023.110093","volume":"266","author":"Ukhanev","year":"2023","journal-title":"J. Fluorine Chem."},{"key":"D6CP01530A\/cit6\/1","doi-asserted-by":"crossref","first-page":"13963","DOI":"10.1021\/jp511207s","volume":"118","author":"Saielli","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"D6CP01530A\/cit7\/1","doi-asserted-by":"crossref","first-page":"3220","DOI":"10.1021\/acs.joc.8b00104","volume":"83","author":"Saunders","year":"2018","journal-title":"J. Org. Chem."},{"key":"D6CP01530A\/cit8\/1","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1002\/jcc.26780","volume":"43","author":"Benassi","year":"2022","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit9\/1","doi-asserted-by":"crossref","first-page":"107611","DOI":"10.1016\/j.jmr.2023.107611","volume":"358","author":"Li","year":"2024","journal-title":"J. Magn. Reson."},{"key":"D6CP01530A\/cit10\/1","doi-asserted-by":"crossref","first-page":"6930","DOI":"10.3390\/ijms26146930","volume":"26","author":"Ukhanev","year":"2025","journal-title":"Int. J. Mol. Sci."},{"key":"D6CP01530A\/cit11\/1","doi-asserted-by":"crossref","first-page":"110188","DOI":"10.1016\/j.jfluchem.2023.110188","volume":"271","author":"Rusakova","year":"2023","journal-title":"J. Fluorine Chem."},{"key":"D6CP01530A\/cit12\/1","doi-asserted-by":"crossref","first-page":"20409","DOI":"10.1039\/D2CP02317B","volume":"24","author":"Dumon","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit13\/1","doi-asserted-by":"publisher","DOI":"10.1039\/D5CP04487A","author":"Krampe","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit14\/1","doi-asserted-by":"crossref","first-page":"6231","DOI":"10.3390\/ijms24076231","volume":"24","author":"Rusakova","year":"2023","journal-title":"Int. J. Mol. Sci."},{"key":"D6CP01530A\/cit15\/1","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1002\/jcc.26939","volume":"43","author":"Mifkovic","year":"2022","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit16\/1","doi-asserted-by":"crossref","first-page":"1140","DOI":"10.1007\/s00214-012-1140-z","volume":"131","author":"Saielli","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"D6CP01530A\/cit17\/1","doi-asserted-by":"crossref","first-page":"1283","DOI":"10.1007\/s00214-012-1283-y","volume":"131","author":"Saielli","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"D6CP01530A\/cit18\/1","doi-asserted-by":"crossref","first-page":"41605","DOI":"10.1039\/C4RA08290G","volume":"40","author":"Saielli","year":"2014","journal-title":"RSC Adv."},{"key":"D6CP01530A\/cit19\/1","doi-asserted-by":"crossref","first-page":"12050","DOI":"10.1021\/acs.joc.5c00656","volume":"90","author":"Ghosh","year":"2025","journal-title":"J. Org. Chem."},{"key":"D6CP01530A\/cit20\/1","first-page":"657","volume-title":"Relativistic Theories of NMR Shielding","year":"2017","unstructured":"Y. Xiao ,  W. Liu  and  J. Autschbach ,in  Relativistic Theories of NMR Shielding , ed.  W. Liu ,  Springer Berlin Heidelberg ,  Berlin, Heidelberg ,  2017 ,  pp. 657\u2013692"},{"key":"D6CP01530A\/cit21\/1","doi-asserted-by":"crossref","first-page":"20120489","DOI":"10.1098\/rsta.2012.0489","volume":"372","author":"Autschbach","year":"2014","journal-title":"Philos. Trans. R. Soc., A"},{"key":"D6CP01530A\/cit22\/1","doi-asserted-by":"crossref","first-page":"1166","DOI":"10.1070\/RCR4976","volume":"90","author":"Krivdin","year":"2021","journal-title":"Russ. Chem. Rev."},{"key":"D6CP01530A\/cit23\/1","doi-asserted-by":"crossref","first-page":"1256","DOI":"10.1021\/acs.accounts.6c00045","volume":"59","author":"Saielli","year":"2026","journal-title":"Acc. Chem. Res."},{"key":"D6CP01530A\/cit24\/1","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1016\/S0040-4039(01)87770-4","volume":"10","author":"Nomura","year":"1969","journal-title":"Tetrahedron Lett."},{"key":"D6CP01530A\/cit25\/1","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1080\/00268978700101071","volume":"61","author":"Pyykk\u00f6","year":"1987","journal-title":"Mol. Phys."},{"key":"D6CP01530A\/cit26\/1","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1002\/(SICI)1521-3765(199801)4:1<118::AID-CHEM118>3.0.CO;2-6","volume":"4","author":"Kaupp","year":"1998","journal-title":"Chem. \u2013 Eur. J."},{"key":"D6CP01530A\/cit27\/1","doi-asserted-by":"crossref","first-page":"2679","DOI":"10.1039\/b923506j","volume":"12","author":"Kantola","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit28\/1","doi-asserted-by":"crossref","first-page":"1404","DOI":"10.1002\/qua.25196","volume":"116","author":"Rusakov","year":"2016","journal-title":"Int. J. Quantum Chem."},{"key":"D6CP01530A\/cit29\/1","doi-asserted-by":"crossref","first-page":"1262","DOI":"10.1002\/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H","volume":"20","author":"Visscher","year":"1999","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit30\/1","doi-asserted-by":"crossref","first-page":"3493","DOI":"10.1063\/1.480504","volume":"112","author":"Enevoldsen","year":"2000","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit31\/1","doi-asserted-by":"crossref","first-page":"7942","DOI":"10.1063\/1.1510731","volume":"117","author":"Gomez","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit32\/1","doi-asserted-by":"crossref","first-page":"184113","DOI":"10.1063\/1.2378737","volume":"125","author":"Lantto","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit33\/1","doi-asserted-by":"crossref","first-page":"5615","DOI":"10.1039\/b820609k","volume":"11","author":"Maldonado","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit34\/1","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1007\/s00214-010-0886-4","volume":"129","author":"Melo","year":"2011","journal-title":"Theor. Chem. Acc."},{"key":"D6CP01530A\/cit35\/1","doi-asserted-by":"crossref","first-page":"2417","DOI":"10.1007\/s00894-014-2417-z","volume":"20","author":"Maldonado","year":"2014","journal-title":"J. Mol. Model."},{"key":"D6CP01530A\/cit36\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0066-4103(09)06701-5","volume":"67","author":"Autschbach","year":"2009","journal-title":"Annu. Rep. NMR Spectrosc."},{"key":"D6CP01530A\/cit37\/1","doi-asserted-by":"crossref","first-page":"7065","DOI":"10.1021\/acs.chemrev.9b00785","volume":"120","author":"V\u00edcha","year":"2020","journal-title":"Chem. Rev."},{"key":"D6CP01530A\/cit38\/1","first-page":"660","volume-title":"Solution NMR of transition metal complexes, Comprehensive Inorganic Chemistry III","author":"Xue","year":"2023","unstructured":"Z.-L.Xue  and  T. M.Cook , in  Solution NMR of transition metal complexes, Comprehensive Inorganic Chemistry III  (3rd Edition), ed.  J. Reedijk  and  K. Poeppelmeier ,  Elsevier ,  Oxford ,  2023 ,  pp. 660\u2013744"},{"key":"D6CP01530A\/cit39\/1","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/S0022-1139(00)80864-7","volume":"4","author":"Buslaev","year":"1974","journal-title":"J. Fluorine Chem."},{"key":"D6CP01530A\/cit40\/1","author":"Frisch","year":"2016","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-Young ,  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. J.Montgomery ,  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  and  D. J.Fox ,  2016"},{"key":"D6CP01530A\/cit41\/1","author":"Baerends","year":"2019","unstructured":"E. J.Baerends ,  T.Ziegler ,  A. J.Atkins ,  J.Autschbach ,  D.Bashford ,  O.Baseggio ,  A.B\u00e9rces ,  F. M.Bickelhaupt ,  C.Bo ,  P. M.Boerritger ,  L.Cavallo ,  C.Daul ,  D. P.Chong ,  D. V.Chulhai ,  L.Deng ,  R. M.Dickson ,  J. M.Dieterich ,  D. E.Ellis ,  M.van Faassen ,  A.Ghysels ,  A.Giammona ,  S. J. A.van Gisbergen ,  A.Goez ,  A. W.G\u00f6tz ,  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.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.Swart ,  D.Swerhone ,  G.te Velde ,  V.Tognetti ,  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  and  A. L.Yakovlev ,  2019"},{"key":"D6CP01530A\/cit42\/1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"te Velde","year":"2001","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit43\/1","doi-asserted-by":"crossref","first-page":"9783","DOI":"10.1063\/1.467943","volume":"101","author":"van Lenthe","year":"1994","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit44\/1","doi-asserted-by":"crossref","first-page":"7689","DOI":"10.1063\/1.478680","volume":"110","author":"Wolff","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit45\/1","doi-asserted-by":"crossref","first-page":"184101","DOI":"10.1063\/5.0005094","volume":"152","author":"Repisky","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit46\/1","author":"Komorovsky","year":"2019","unstructured":"S.Komorovsky ,  M.Repisky ,  V. G.Malkin ,  O. L.Malkina ,  M.Kaupp  and  K.Ruud ,  2019"},{"key":"D6CP01530A\/cit47\/1","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1016\/S0166-1280(98)00553-3","volume":"464","author":"Tomasi","year":"1999","journal-title":"J. Mol. Struct."},{"key":"D6CP01530A\/cit48\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"D6CP01530A\/cit49\/1","doi-asserted-by":"crossref","first-page":"699","DOI":"10.1002\/wcms.56","volume":"1","author":"Klamt","year":"2011","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"D6CP01530A\/cit50\/1","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"D6CP01530A\/cit51\/1","doi-asserted-by":"crossref","first-page":"7406","DOI":"10.1103\/PhysRevB.34.7406","volume":"34","author":"Perdew","year":"1986","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6CP01530A\/cit52\/1","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"D6CP01530A\/cit53\/1","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit54\/1","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit55\/1","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit56\/1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit57\/1","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"D6CP01530A\/cit58\/1","doi-asserted-by":"crossref","first-page":"4814","DOI":"10.1021\/acs.jcim.9b00725","volume":"59","author":"Pritchard","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"D6CP01530A\/cit59\/1","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1002\/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P","volume":"17","author":"Feller","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit60\/1","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1021\/ci600510j","volume":"47","author":"Schuchardt","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"D6CP01530A\/cit61\/1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6CP01530A\/cit62\/1","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D6CP01530A\/cit64\/1","doi-asserted-by":"crossref","first-page":"2016","DOI":"10.1002\/jcc.27176","volume":"44","author":"Saielli","year":"2023","journal-title":"J. Comput. Chem."},{"key":"D6CP01530A\/cit65\/1","doi-asserted-by":"crossref","first-page":"16326","DOI":"10.1039\/D5CP01214G","volume":"27","author":"Mascitti","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP01530A\/cit66\/1","doi-asserted-by":"crossref","first-page":"123261","DOI":"10.1016\/j.ica.2026.123261","volume":"600","author":"Saielli","year":"2026","journal-title":"Inorg. Chim. Acta"},{"key":"D6CP01530A\/cit67\/1","doi-asserted-by":"crossref","first-page":"18834","DOI":"10.1002\/chem.201502252","volume":"21","author":"Casella","year":"2015","journal-title":"Chem. \u2013 Eur. J."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/CP\/D6CP01530A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T03:45:05Z","timestamp":1782877505000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/28\/23\/14155-14164\/1224410"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":66,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2026,6,17]]}},"URL":"https:\/\/doi.org\/10.1039\/d6cp01530a","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}