{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T13:19:17Z","timestamp":1788355157202,"version":"build-2803163510"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"1","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2012,1,12]]},"DOI":"10.1021\/jp209408b","type":"journal-article","created":{"date-parts":[[2011,12,6]],"date-time":"2011-12-06T17:43:10Z","timestamp":1323193390000},"page":"680-688","source":"Crossref","is-referenced-by-count":20,"title":["Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods"],"prefix":"10.1021","volume":"116","author":[{"given":"Martin","family":"Dra\u010d\u00ednsk\u00fd","sequence":"first","affiliation":[{"name":"Institute of Organic Chemistry and Biochemistry, Flemingovo n\u00e1m. 2, 16610 Prague, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Milo\u0161","family":"Bud\u011b\u0161\u00ednsk\u00fd","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry and Biochemistry, Flemingovo n\u00e1m. 2, 16610 Prague, Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Beata","family":"War\u017cajtis","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, Adam Mickiewicz University, 60-780 Poznan, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Urszula","family":"Rychlewska","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, Adam Mickiewicz University, 60-780 Poznan, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2011,12,29]]},"reference":[{"key":"ref1\/cit1","volume-title":"The Biosynthesis and Chemistry of Sesquiterpene Lactones","volume":"38","author":"Fischer N. H.","year":"1979"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/S0066-4103(08)60027-7","volume":"30","author":"Bud\u011b\u0161\u00ednsk\u00fd M.","year":"1995","journal-title":"Annu. Rep. NMR Spectrosc."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"3233","DOI":"10.1002\/1521-3765(20020715)8:14<3233::AID-CHEM3233>3.0.CO;2-0","volume":"8","author":"Barone G.","year":"2002","journal-title":"Chem.\u2014Eur. J."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1016\/j.molstruc.2006.01.030","volume":"791","author":"Bercion S.","year":"2006","journal-title":"J. Mol. Struct."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2139","DOI":"10.1021\/jo902170w","volume":"75","author":"Cuevas G.","year":"2010","journal-title":"J. Org. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C","volume":"20","author":"Buhl M.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","DOI":"10.1002\/3527601678","volume-title":"Calculation of NMR and EPR Parametres","author":"Kaupp M.","year":"2004"},{"key":"ref8\/cit8","volume-title":"NMR Crystallography","author":"Harris R. K.","year":"2009"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1021\/ct900498b","volume":"6","author":"Dra\u010d\u00ednsk\u00fd M.","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"14698","DOI":"10.1021\/jp9034198","volume":"113","author":"Dra\u010d\u00ednsk\u00fd M.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"1154","DOI":"10.2174\/138527207781662519","volume":"11","author":"Marek R.","year":"2007","journal-title":"Curr. Org. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1544","DOI":"10.1002\/ejoc.201001534","author":"Dra\u010d\u00ednsk\u00fd M.","year":"2011","journal-title":"Eur. J. Org. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"S174","DOI":"10.1002\/mrc.2132","volume":"45","author":"Harris R. K.","year":"2007","journal-title":"Magn. Reson. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"245101","DOI":"10.1103\/PhysRevB.63.245101","volume":"6324","author":"Pickard C. J.","year":"2001","journal-title":"Phys. Rev. B"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"10216","DOI":"10.1021\/ja051019a","volume":"127","author":"Yates J. R.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"3418","DOI":"10.1039\/B605227D","volume":"8","author":"Mifsud N.","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"6960","DOI":"10.1021\/jp0513925","volume":"109","author":"Gervais C.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1402","DOI":"10.1039\/b500674k","volume":"7","author":"Yates J. R.","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"360","DOI":"10.1039\/B614318K","volume":"9","author":"Harris R. K.","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"10435","DOI":"10.1021\/jp104901j","volume":"114","author":"Webber A. L.","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"2564","DOI":"10.1021\/ja909449k","volume":"132","author":"Salager E.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"144503","DOI":"10.1063\/1.3225270","volume":"131","author":"Johnston J. C.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"4430","DOI":"10.1021\/ja069110h","volume":"129","author":"Zurek E.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1087","DOI":"10.1021\/cg030084y","volume":"4","author":"Seddon K. R.","year":"2004","journal-title":"Cryst. Growth Des."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1082","DOI":"10.1021\/cg8009089","volume":"9","author":"Anderson K. M.","year":"2009","journal-title":"Cryst. Growth Des."},{"key":"ref26\/cit26","unstructured":"Steed, J. W.Z\u2032 website;www.dur.ac.uk\/zprime."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1107\/S0108768100002652","volume":"56","author":"Steiner T.","year":"2000","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1039\/b516057j","volume":"131","author":"Harris R. K.","year":"2006","journal-title":"Analyst"},{"key":"ref29\/cit29","volume-title":"CrysAlisPro. Version 1.171.33.34d","year":"2009"},{"key":"ref30\/cit30","volume-title":"SCALE3 ABSPACK, CrysAlis\u2014Software Package","year":"2006"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"876","DOI":"10.1107\/S0108767383001762","volume":"39","author":"Flack H. D.","year":"1983","journal-title":"Acta Crystallogr., Sect. A"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"5854","DOI":"10.1021\/ja00513a079","volume":"101","author":"Opella S. J.","year":"1979","journal-title":"J. Am. Chem. Soc."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1524\/zkri.220.5.567.65075","volume":"220","author":"Clark S. J.","year":"2005","journal-title":"Z. Kristallogr."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew J. P.","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"7892","DOI":"10.1103\/PhysRevB.41.7892","volume":"41","author":"Vanderbilt D.","year":"1990","journal-title":"Phys. Rev. B"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"Monkhorst H. J.","year":"1976","journal-title":"Phys. Rev. B"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"024401","DOI":"10.1103\/PhysRevB.76.024401","volume":"76","author":"Yates J. R.","year":"2007","journal-title":"Phys. Rev. B"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1002\/mrc.2571","volume":"48","author":"Elyashberg M.","year":"2010","journal-title":"Magn. Reson. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1524","DOI":"10.1107\/S0108270189013387","volume":"46","author":"Watson W. H.","year":"1990","journal-title":"Acta Crystallogr., Sect. C"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1135\/cccc19950276","volume":"60","author":"Rychlewska U.","year":"1995","journal-title":"Collect. Czech. Chem. Commun."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"358","DOI":"10.1107\/S0108270187095829","volume":"43","author":"Fronczek F. R.","year":"1987","journal-title":"Acta Crystallogr., Sect. C"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"1555","DOI":"10.1002\/anie.199515551","volume":"34","author":"Bernstein J.","year":"1995","journal-title":"Angew. Chem, Int. Ed. Engl."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1903","DOI":"10.1135\/cccc19891903","volume":"54","author":"Bloszyk E.","year":"1989","journal-title":"Collect. Czech. Chem. Commun."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1872","DOI":"10.1107\/S010827019100135X","volume":"47","author":"Rychlewska U.","year":"1991","journal-title":"Acta Crystallogr., Sect. C"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1039\/B513392K","volume":"8","author":"Harris R. K.","year":"2006","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp209408b","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T04:15:41Z","timestamp":1681445741000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp209408b"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,12,29]]},"references-count":46,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2012,1,12]]}},"alternative-id":["10.1021\/jp209408b"],"URL":"https:\/\/doi.org\/10.1021\/jp209408b","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,12,29]]}}}