{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T15:10:39Z","timestamp":1772118639886,"version":"3.50.1"},"reference-count":81,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2020,6,17]],"date-time":"2020-06-17T00:00:00Z","timestamp":1592352000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Magnetic Reson in Chemistry"],"published-print":{"date-parts":[[2020,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    <jats:sup>1<\/jats:sup>\n                    <jats:italic>J<\/jats:italic>\n                    (\n                    <jats:sup>15<\/jats:sup>\n                    N,H) coupling constants for enaminones and NH\u2010forms of intramolecularly hydrogen\u2010bonded Schiff bases as model compounds for sp\n                    <jats:sup>2<\/jats:sup>\n                    \u2010hybridized nitrogen atoms are evaluated using density functional theory (DFT) to find the optimal functionals and basis sets. Ammonia is used as a test molecule and its one\u2010bond coupling constant is compared with experiment. A methylamine Schiff base of a truncated molecule of gossypol is used for checking the performance of selected B3LYP, O3LYP, PBE, BHandH, and APFD density functionals and standard, modified, and dedicated basis sets for coupling constants. Both in vacuum and in chloroform, modeled by the simple continuum model of solvent, the modified basis sets predict significantly better the\n                    <jats:sup>1<\/jats:sup>\n                    <jats:italic>J<\/jats:italic>\n                    (\n                    <jats:sup>15<\/jats:sup>\n                    N,H) value in ammonia and in the methylamine Schiff base of a truncated molecule of gossypol than the standard basis sets. This procure is then used on a broad set of intramolecularly hydrogen\u2010bonded molecules, and a good correlation between calculated and experimental one\u2010bond NH coupling constants is obtained. The\n                    <jats:sup>1<\/jats:sup>\n                    <jats:italic>J<\/jats:italic>\n                    (\n                    <jats:sup>15<\/jats:sup>\n                    N,H) couplings are slightly overestimated. The calculated data show for hydrogen\u2010bonded NH interatomic distances that the calculated values depend on the NH bond lengths. The shorter the bond lengths, the larger the\n                    <jats:sup>1<\/jats:sup>\n                    <jats:italic>J<\/jats:italic>\n                    (\n                    <jats:sup>15<\/jats:sup>\n                    N,H). A useful correlation between\n                    <jats:sup>1<\/jats:sup>\n                    <jats:italic>J<\/jats:italic>\n                    (\n                    <jats:sup>15<\/jats:sup>\n                    N,H) and NH bond length is derived that enables realistic predictions of one\u2010bond NH coupling constants. The calculations reproduce experimentally observed trends for the studied molecules.\n                  <\/jats:p>","DOI":"10.1002\/mrc.5052","type":"journal-article","created":{"date-parts":[[2020,5,16]],"date-time":"2020-05-16T13:06:51Z","timestamp":1589634411000},"page":"750-762","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["One\u2010bond\n                    <sup>1<\/sup>\n                    <i>J<\/i>\n                    (\n                    <sup>15<\/sup>\n                    N,H) coupling constants at sp\n                    <sup>2<\/sup>\n                    \u2010hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study"],"prefix":"10.1002","volume":"58","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4751-9910","authenticated-orcid":false,"given":"Poul Erik","family":"Hansen","sequence":"first","affiliation":[{"name":"Department of Science and Environment Roskilde University  Roskilde Denmark"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0288-5389","authenticated-orcid":false,"given":"Bahjat A.","family":"Saeed","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Education for Pure Sciences University of Basrah  Iraq"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rita S.","family":"Rutu","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy University of Basrah  Iraq"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Teobald","family":"Kupka","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry University of Opole  Opole Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,6,17]]},"reference":[{"key":"e_1_2_7_2_1","volume-title":"Isotope Effect in Chemistry and Biology","author":"Hansen P. 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Roskilde University 2004."}],"container-title":["Magnetic Resonance in Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fmrc.5052","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/mrc.5052","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,20]],"date-time":"2025-10-20T13:10:25Z","timestamp":1760965825000},"score":1,"resource":{"primary":{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/10.1002\/mrc.5052"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,6,17]]},"references-count":81,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2020,8]]}},"alternative-id":["10.1002\/mrc.5052"],"URL":"https:\/\/doi.org\/10.1002\/mrc.5052","archive":["Portico"],"relation":{"has-review":[{"id-type":"doi","id":"10.1002\/MRC.5052\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/MRC.5052\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/MRC.5052\/v2\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/MRC.5052\/v1\/review3","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/MRC.5052\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/MRC.5052\/v2\/response1","asserted-by":"object"}]},"ISSN":["0749-1581","1097-458X"],"issn-type":[{"value":"0749-1581","type":"print"},{"value":"1097-458X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,6,17]]},"assertion":[{"value":"2020-03-31","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-05-11","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-06-17","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}