{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T15:58:29Z","timestamp":1785772709622,"version":"3.56.0"},"reference-count":83,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2026,5,18]],"date-time":"2026-05-18T00:00:00Z","timestamp":1779062400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,5,18]],"date-time":"2026-05-18T00:00:00Z","timestamp":1779062400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100003401","name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Alagoas","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003401","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","doi-asserted-by":"publisher","award":["PIP 11220200100467CO"],"award-info":[{"award-number":["PIP 11220200100467CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Magnetic Reson in Chemistry"],"published-print":{"date-parts":[[2026,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>In this study, we examine the influence of homogeneous and highly inhomogeneous electric fields (HIEFs) on NMR parameters such as isotropic spin\u2013spin couplings and nuclear magnetic shieldings. The model compounds imidazole and pyrrole were chosen because of their distinct symmetries with respect to the applied fields. Calculations were performed at the CAM\u2010B3LYP and second\u2010order polarization propagator approximation (SOPPA) levels using the aug\u2010cc\u2010pVTZ\u2010J basis set. The results show that the influence of the external HIEF is comparable in magnitude with that produced by solvation in water. The coupling constants exhibit angular dependence that partially resembles Karplus\u2010type relationships, with a slight asymmetry, with nitrogen nuclei showing the most pronounced responses. One\u2010bond couplings are mainly governed by their Fermi contact contributions, so that the isotropic coupling is almost indistinguishable from the Fermi contact term. In contrast, the two\u2010bond couplings display a clear separation between the Fermi contact and the isotropic values, influenced by paramagnetic spin\u2013orbit or spin\u2013dipolar contributions. The nuclear shieldings, in turn, exhibit a more harmonic dependence, following the variations of the applied field.<\/jats:p>","DOI":"10.1002\/mrc.70118","type":"journal-article","created":{"date-parts":[[2026,5,18]],"date-time":"2026-05-18T09:49:30Z","timestamp":1779097770000},"page":"768-784","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["The Effect of Homogeneous and Inhomogeneous Electric Fields on NMR Properties of Imidazole and Pyrrole Under"],"prefix":"10.1002","volume":"64","author":[{"given":"R.\u00a0M.","family":"Gester","sequence":"first","affiliation":[{"name":"Faculdade de F\u00edsica Universidade Federal do Sul e Sudeste do Par\u00e1  Marab\u00e1 Par\u00e1 Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"G.\u00a0F.","family":"Quinteiro\u00a0Rosen","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica, Facultad de Ciencias Exactas y Naturales y Agrimensura Universidad Nacional del Nordeste, IMIT\u2010CONICET  Corrientes Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A.\u00a0R.","family":"Cunha","sequence":"additional","affiliation":[{"name":"Universidade Federal do Maranh\u00e3o (UFMA), Campus Balsas  Maranh\u00e3o Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6779-3648","authenticated-orcid":false,"given":"V.","family":"Manzoni","sequence":"additional","affiliation":[{"name":"Instituto de F\u00edsica Universidade Federal de Alagoas  Macei\u00f3 Alagoas Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"G.\u00a0I.","family":"Pagola","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Exactas y Naturales, Departamento de F\u00edsica, and CONICET\u2010Universidad de Buenos Aires, Instituto de F\u00edsica de Buenos Aires (IFIBA), Ciudad Universitaria Universidad de Buenos Aires  Buenos Aires Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"P.\u00a0F.","family":"Provasi","sequence":"additional","affiliation":[{"name":"Department of Physics University of Northeastern, IMIT\u2010CONICET  Corrientes Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,18]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8RE00226F"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfrep.2021.100541"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CS00539A"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4905828"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp010837w"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-020-02670-4"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2017.08.031"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)85090-2"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct1003803"},{"key":"e_1_2_7_11_1","doi-asserted-by":"crossref","unstructured":"J. M. H.OlsenandJ.Kongsted \u201cChapter\u00a03\u2014Molecular Properties Through Polarizable Embedding \u201d (2011): pp.107\u2013143.","DOI":"10.1016\/B978-0-12-386013-2.00003-6"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4947236"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00026"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0064075"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP02119A"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp00122h"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2020.114415"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3644894"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5c00259"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp44417a"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c05019"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c01223"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/9781782623816-00218"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/3527601678.ch10"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2016.05.028"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0076490"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1038\/s42254-019-0022-x"},{"key":"e_1_2_7_28_1","first-page":"2045","article-title":"Nanoscale Ordering of Planar Octupolar Molecules for Nonlinear Optics at Higher Temperatures","volume":"2021","author":"Jarema M.","year":"2021","journal-title":"Scientific Reports"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-021-00021-6"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-51000-w"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0603643103"},{"key":"e_1_2_7_32_1","volume-title":"Structured Light and Its Applications: An Introduction to Phase\u2010Structured Beams and Nanoscale Optical Forces","author":"Andrews D. L.","year":"2011"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1201\/9781482269017"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms12998"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.129.253901"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2016.11.031"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0253042"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.94.035003"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2014.02.034"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp991993u"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3546033"},{"key":"e_1_2_7_42_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23013"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"e_1_2_7_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.440119"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.472430"},{"key":"e_1_2_7_46_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(84)85327-6"},{"key":"e_1_2_7_47_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050388"},{"key":"e_1_2_7_48_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"e_1_2_7_49_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.462569"},{"key":"e_1_2_7_50_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1379331"},{"key":"e_1_2_7_51_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3465553"},{"key":"e_1_2_7_52_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1172"},{"key":"e_1_2_7_53_1","volume-title":"Gaussian 09 Revision D.01","author":"Frisch M. J.","year":"2009"},{"key":"e_1_2_7_54_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040303"},{"key":"e_1_2_7_55_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.438955"},{"key":"e_1_2_7_56_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1590634"},{"key":"e_1_2_7_57_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-009-0699-5"},{"key":"e_1_2_7_58_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct800013z"},{"key":"e_1_2_7_59_1","first-page":"303","article-title":"Electron Coupled Interactions Between Nuclear Spins in Molecules","volume":"91","author":"Ramsey N. F.","year":"1953","journal-title":"Chemical Reviews"},{"key":"e_1_2_7_60_1","doi-asserted-by":"publisher","DOI":"10.1093\/acprof:oso\/9780199575398.001.0001"},{"key":"e_1_2_7_61_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr960017t"},{"key":"e_1_2_7_62_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0066-4103(07)61103-X"},{"key":"e_1_2_7_63_1","doi-asserted-by":"publisher","DOI":"10.1039\/b706135h"},{"key":"e_1_2_7_64_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pnmrs.2008.02.002"},{"key":"e_1_2_7_65_1","first-page":"543","article-title":"Recent Advances in Wave Function\u2010Based Methods of Molecular\u2010Property Calculations","volume":"112","author":"Helgaker T.","year":"2012","journal-title":"Physical Review"},{"key":"e_1_2_7_66_1","doi-asserted-by":"publisher","DOI":"10.3390\/chemistry7010016"},{"key":"e_1_2_7_67_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.78.699"},{"key":"e_1_2_7_68_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01407"},{"key":"e_1_2_7_69_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1480871"},{"key":"e_1_2_7_70_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1603728"},{"key":"e_1_2_7_71_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2055180"},{"key":"e_1_2_7_72_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0721191"},{"key":"e_1_2_7_73_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2364(75)90049-9"},{"key":"e_1_2_7_74_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00951a013"},{"key":"e_1_2_7_75_1","first-page":"125","article-title":"13C Chemical Shieldings in Solids","volume":"16","author":"Duncan T. M.","year":"1987","journal-title":"Journal of Physical and Chemical Reference"},{"key":"e_1_2_7_76_1","doi-asserted-by":"publisher","DOI":"10.1071\/CH9691199"},{"key":"e_1_2_7_77_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00529a002"},{"key":"e_1_2_7_78_1","doi-asserted-by":"publisher","DOI":"10.1021\/cg700975v"},{"key":"e_1_2_7_79_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja991401l"},{"key":"e_1_2_7_80_1","doi-asserted-by":"publisher","DOI":"10.1039\/c39810001207"},{"key":"e_1_2_7_81_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1729860"},{"key":"e_1_2_7_82_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct6000973"},{"key":"e_1_2_7_83_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1730585"},{"key":"e_1_2_7_84_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00901a059"}],"container-title":["Magnetic Resonance in Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/mrc.70118","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/mrc.70118","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/mrc.70118","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T15:33:18Z","timestamp":1785771198000},"score":1,"resource":{"primary":{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/10.1002\/mrc.70118"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,18]]},"references-count":83,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2026,9]]}},"alternative-id":["10.1002\/mrc.70118"],"URL":"https:\/\/doi.org\/10.1002\/mrc.70118","archive":["Portico"],"relation":{},"ISSN":["0749-1581","1097-458X"],"issn-type":[{"value":"0749-1581","type":"print"},{"value":"1097-458X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,18]]},"assertion":[{"value":"2026-02-15","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-24","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-05-18","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}