{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T14:50:17Z","timestamp":1786978217738,"version":"build-2736575974"},"reference-count":29,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2022,4,19]],"date-time":"2022-04-19T00:00:00Z","timestamp":1650326400000},"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":[[2022,8]]},"abstract":"Abstract<\/jats:title>\n \n The isomerism of dimethyl 2,2\u2032\u2010(7,8\u2010dichloro\u20101\n H<\/jats:italic>\n \u2010benzo[\n b<\/jats:italic>\n ][1,4]diazepine\u20102,4\u2010(3\n H<\/jats:italic>\n ,5\n H<\/jats:italic>\n )diylidene)diacetate (\n 1a<\/jats:bold>\n ) and dimethyl 2,2\u2032\u2010(7,8\u2010dichloro\u20103\u2010methyl\u20101\n H<\/jats:italic>\n \u2010benzo[\n b<\/jats:italic>\n ][1,4]diazepine\u20102,4\u2010(3\n H<\/jats:italic>\n ,5\n H<\/jats:italic>\n )diylidene)diacetate (\n 1b<\/jats:bold>\n ) was investigated by\n 1<\/jats:sup>\n H,\n 13<\/jats:sup>\n C and\n 15<\/jats:sup>\n N nuclear magnetic resonance (NMR) spectroscopy. In CDCl\n 3<\/jats:sub>\n solution, inversion of the diazepine ring was observed, whereas in (\n D<\/jats:italic>\n 6<\/jats:sub>\n )DMSO and (\n D<\/jats:italic>\n 7<\/jats:sub>\n )DMF solution, besides the ring inversion, a partial cleavage of one chelate ring appeared connected with (\n E<\/jats:italic>\n \/\n Z<\/jats:italic>\n ) isomerization about one of the exocyclic C=C bonds. Gibbs free energies (\u0394G) and free activation energies (\u0394G\n \u2260<\/jats:sup>\n ) were calculated based on B3PW91\u2010SCRF\/ZVP DFT computations. Agreement between NMR data and density functional theory (DFT) computations was found.\n <\/jats:p>","DOI":"10.1002\/mrc.5272","type":"journal-article","created":{"date-parts":[[2022,4,4]],"date-time":"2022-04-04T01:12:30Z","timestamp":1649034750000},"page":"845-856","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["NMR spectroscopic and theoretical study on the isomerism of dimethyl benzodiazepine(diylidene)diacetates"],"prefix":"10.1002","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0285-2595","authenticated-orcid":false,"given":"Dirk","family":"Michalik","sequence":"first","affiliation":[{"name":"Leibniz\u2010Institut f\u00fcr Katalyse (LIKAT) Rostock Germany"},{"name":"Institut f\u00fcr Chemie Universit\u00e4t Rostock Rostock Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haijun","family":"Jiao","sequence":"additional","affiliation":[{"name":"Leibniz\u2010Institut f\u00fcr Katalyse (LIKAT) Rostock Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter","family":"Langer","sequence":"additional","affiliation":[{"name":"Leibniz\u2010Institut f\u00fcr Katalyse (LIKAT) Rostock Germany"},{"name":"Institut f\u00fcr Chemie Universit\u00e4t Rostock Rostock Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,4,19]]},"reference":[{"key":"e_1_2_6_2_1","first-page":"1411","volume-title":"Science","author":"Merluzzi V.","year":"1990"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tetlet.2006.09.043"},{"key":"e_1_2_6_2_3","volume-title":"Pschyrembel Klinisches W\u00f6rterbuch","author":"Pschyrembel W.","year":"2007"},{"key":"e_1_2_6_2_4","doi-asserted-by":"publisher","DOI":"10.1016\/B978-008044992-0.01206-2"},{"key":"e_1_2_6_2_5","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2009.09.014"},{"key":"e_1_2_6_2_6","first-page":"455","volume-title":"Progress in Heterocyclic Chemistry","author":"Ryan J. 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