{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,15]],"date-time":"2025-10-15T17:21:43Z","timestamp":1760548903646},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2010,2,22]]},"DOI":"10.1021\/ci9003442","type":"journal-article","created":{"date-parts":[[2010,1,28]],"date-time":"2010-01-28T13:06:20Z","timestamp":1264683980000},"page":"217-220","source":"Crossref","is-referenced-by-count":9,"title":["Computational Estimation of Lanthanoid\u2212Water Bond Lengths by Semiempirical Methods"],"prefix":"10.1021","volume":"50","author":[{"given":"Michael","family":"Seitz","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, Ruhr-University Bochum, Universit\u00e4tsstr. 150, D-44801 Bochum, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nicola","family":"Alzakhem","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Ruhr-University Bochum, Universit\u00e4tsstr. 150, D-44801 Bochum, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2010,1,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1977","DOI":"10.1021\/cr010452+","volume":"102","author":"Parker D.","year":"2002","journal-title":"Chem. Rev."},{"key":"ref2\/cit2","first-page":"45","volume-title":"The Chemistry of Contrast Agents in Medical Magnetic Resonance Imaging","author":"Toth E.","year":"2001"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"2293","DOI":"10.1021\/cr980440x","volume":"99","author":"Caravan P.","year":"1999","journal-title":"Chem. Rev."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/S0898-8838(05)57004-1","volume":"57","author":"Aime S.","year":"2005","journal-title":"Adv. Inorg. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1039\/b516376p","volume":"35","author":"Bottrill M.","year":"2006","journal-title":"Chem. Soc. Rev."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"512","DOI":"10.1039\/b510982p","volume":"35","author":"Caravan P.","year":"2006","journal-title":"Chem. Soc. Rev."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"3027","DOI":"10.1039\/b719704g","author":"Hermann P.","year":"2008","journal-title":"Dalton Trans."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"156","DOI":"10.1039\/b311001j","volume":"33","author":"Parker D.","year":"2004","journal-title":"Chem. Soc. Rev."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"1048","DOI":"10.1039\/b406082m","volume":"34","author":"B\u00fcnzli J.-C. G.","year":"2005","journal-title":"Chem. Soc. Rev."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1021\/ar0400894","volume":"39","author":"B\u00fcnzli J.-C. G.","year":"2006","journal-title":"Acc. Chem. Res."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"1460","DOI":"10.2174\/138527207782418735","volume":"11","author":"de Bettencourt-Dias A.","year":"2007","journal-title":"Curr. Org. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1039\/b700232g","volume":"5","author":"Gunnlaugsson T.","year":"2007","journal-title":"Org. Biomol. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1246\/cl.2009.104","volume":"38","author":"B\u00fcnzli J.-C. G.","year":"2009","journal-title":"Chem. Lett."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"925","DOI":"10.1021\/ar800174z","volume":"42","author":"Montgomery C. P.","year":"2009","journal-title":"Acc. Chem. Res."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"3972","DOI":"10.1021\/ic034414f","volume":"42","author":"Caravan P.","year":"2003","journal-title":"Inorg. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar M. J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0166-1280(88)80074-5","volume":"180","author":"Dewar M. J. S.","year":"1988","journal-title":"THEOCHEM"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"3881","DOI":"10.1021\/ic00344a045","volume":"29","author":"Dewar M. J. S.","year":"1990","journal-title":"Inorg. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1002\/jcc.540100208","volume":"10","author":"Stewart J. J. P.","year":"1989","journal-title":"J. Comput. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"5897","DOI":"10.1021\/jp057286k","volume":"110","author":"Freire R. O.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"2584","DOI":"10.1016\/j.jorganchem.2006.01.044","volume":"691","author":"Freire R. O.","year":"2006","journal-title":"J. Organomet. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4099","DOI":"10.1016\/j.jorganchem.2005.06.001","volume":"690","author":"Freire R. O.","year":"2005","journal-title":"J. Organomet. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/j.jphotochem.2005.06.002","volume":"177","author":"Bastos C. C.","year":"2006","journal-title":"J. Photochem. Photobiol. A"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1021\/ct050236z","volume":"2","author":"Freire R. O.","year":"2006","journal-title":"J. Chem. Theory Comput."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"3299","DOI":"10.1021\/ic048530+","volume":"44","author":"Freire R. O.","year":"2005","journal-title":"Inorg. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/j.inoche.2005.06.014","volume":"8","author":"da Costa N. B.","year":"2005","journal-title":"Inorg. Chem. Commun."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3046","DOI":"10.1016\/j.poly.2005.06.027","volume":"24","author":"da Costa N. B.","year":"2005","journal-title":"Polyhedron"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/j.cplett.2005.05.099","volume":"411","author":"Freire R. O.","year":"2005","journal-title":"Chem. Phys. Lett."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"1524","DOI":"10.1002\/jcc.20288","volume":"26","author":"Freire R. O.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1014","DOI":"10.1021\/ct600304g","volume":"3","author":"McNamara J. P.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1007\/s00894-007-0233-4","volume":"13","author":"Stewart J. J. P.","year":"2007","journal-title":"J. Mol. Model."},{"key":"ref32\/cit32","unstructured":"For PM6\/SPARKLE, see:Freire, R. O.; Simas, A. M. to be submitted."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1007\/s00894-005-0027-5","volume":"12","author":"Freire R. O.","year":"2006","journal-title":"J. Mol. Model."},{"key":"ref34\/cit34","unstructured":"Under \u201creal\u201d structures, we understand the corresponding crystal structures for the purpose of this investigation. The estimated standard deviations as determined by single crystal X-ray diffraction in bond lengths between lanthanoids and N- or O-donor ligands are usually well below 0.3%. Since the errors of the computational models are much bigger than the ones associated with the crystal structure values, we assume the latter to be negligible with the acknowledgment that this is an approximation."},{"key":"ref35\/cit35","unstructured":"It has to be emphasized that the development of the semiempirical methods, as well as our structural system of reference, is based on crystal structures. Therefore, our results implicitely have only validity for the estimation of Ln\u2212OH2bond lengths in crystal structures. Our findings do not and cannot in any way address, for example, structures in solution."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"11153","DOI":"10.1021\/ja072750f","volume":"129","author":"Seitz M.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Cryst. B"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1021\/bc800370s","volume":"20","author":"Hovinen J.","year":"2009","journal-title":"Bioconjugate Chem."},{"key":"ref39\/cit39","first-page":"4","volume":"311","author":"Gunnlaugsson T.","year":"2005","journal-title":"Chem. Commun."},{"key":"ref40\/cit40","unstructured":"In addition, a number of other conditions had to be fulfilled, for example, only trivalent lanthanoid centers and exclusively N- or O-donor ligands. For a full list, seeSupporting Information."},{"key":"ref41\/cit41","unstructured":"Whenever \u201cAM1\u201d is mentioned from here on, \u201cAM1\/SPARKLE\u201d is implied (in analogy also for \u201cPM3\u201d and \u201cPM6\u201d)."},{"key":"ref42\/cit42","volume-title":"MOPAC 2009","year":"2009","edition":"8"},{"key":"ref43\/cit43","unstructured":"For details see theSupporting Information."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1093\/biomet\/52.3-4.591","volume":"52","author":"Shapiro S. S.","year":"1965","journal-title":"Biometrika"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1080\/01621459.1967.10482916","volume":"62","author":"Lilliefors H.","year":"1967","journal-title":"J. Am. Stat. Assoc."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"605","DOI":"10.1093\/biomet\/66.3.605","volume":"66","author":"Scott D.","year":"1979","journal-title":"Biometrika"},{"key":"ref47\/cit47","unstructured":"It should be emphasized that the errors listed are not solely the result of inadequacies of the computational models but also to a great extent a function of the statistical uncertainties due to the limited sample set sizes."},{"key":"ref48\/cit48","unstructured":"The statistical analysis for individual lanthanoids in cyclen-derived2is not meaningful because of the small sample sizes."},{"key":"ref49\/cit49","unstructured":"For comparison, typical errors for distances obtained from fitting of NMRD profiles for Gd-based MRI contrast agents are also about 5% (see refs2and4)."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci9003442","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,21]],"date-time":"2023-03-21T02:34:45Z","timestamp":1679366085000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci9003442"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,1,28]]},"references-count":49,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2010,2,22]]}},"alternative-id":["10.1021\/ci9003442"],"URL":"https:\/\/doi.org\/10.1021\/ci9003442","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,1,28]]}}}