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The calculated energies, molecular geometries, and <jats:sup>1<\/jats:sup>H\/<jats:sup>13<\/jats:sup>C NMR chemical shifts agree with experimental data, and the results are presented herein. The <jats:italic>E<\/jats:italic>\u2010<jats:italic>s<\/jats:italic>\u2010<jats:italic>cis<\/jats:italic> conformations of 4a and 4b and the <jats:italic>Z<\/jats:italic>\u2010<jats:italic>s<\/jats:italic>\u2010<jats:italic>cis<\/jats:italic> conformation of 5b were found to be the thermodynamically most stable isomers with the oxime hydrogen atom or the methyl functional group adopting an <jats:italic>anti<\/jats:italic>\u2010orientation with respect to the dipyrrinone group. This conformation was unambiguously supported by a number of 2D NMR experiments. Copyright \u00a9 2011 John Wiley &amp; Sons, Ltd.<\/jats:p>","DOI":"10.1002\/mrc.2728","type":"journal-article","created":{"date-parts":[[2011,3,14]],"date-time":"2011-03-14T01:48:21Z","timestamp":1300067301000},"page":"205-212","source":"Crossref","is-referenced-by-count":5,"title":["Conformational and configurational analysis of an <i>N<\/i>,<i>N<\/i> carbonyl dipyrrinone\u2010derived oximate and nitrone by NMR and quantum chemical calculations"],"prefix":"10.1002","volume":"49","author":[{"given":"Ian","family":"Walton","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marauo","family":"Davis","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Liu","family":"Yang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yong","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Destin","family":"Tillman","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"William L.","family":"Jarrett","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michael T.","family":"Huggins","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Karl J.","family":"Wallace","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2011,3,14]]},"reference":[{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1039\/a827395z"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/cs9871600089"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.3109\/10715760903321796"},{"key":"e_1_2_7_5_2","doi-asserted-by":"publisher","DOI":"10.1007\/s10870-007-9257-y"},{"key":"e_1_2_7_6_2","unstructured":"R.Reiner Z.Radi\u0107 V.Simeon\u2010Rudolf Eurotoc 2006\/6 CTDC Congress Croatia 2007."},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuro.2008.12.006"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470060032"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tox.2005.11.003"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tetasy.2004.02.032"},{"key":"e_1_2_7_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2009.11.053"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm8006432"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1038\/35041687"},{"volume-title":"Free Radical in Biology and Medicine","year":"2000","author":"Halliwell B.","key":"e_1_2_7_14_2"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1039\/b921694d"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1039\/b706624d"},{"key":"e_1_2_7_17_2","doi-asserted-by":"publisher","DOI":"10.1039\/b609861d"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1039\/b506100h"},{"key":"e_1_2_7_19_2","doi-asserted-by":"publisher","DOI":"10.1002\/poc.755"},{"key":"e_1_2_7_20_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00706-007-0719-x"},{"key":"e_1_2_7_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo0110505"},{"key":"e_1_2_7_22_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo00207a017"},{"key":"e_1_2_7_23_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2006.01.034"},{"key":"e_1_2_7_24_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja051528c"},{"key":"e_1_2_7_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja061737c"},{"key":"e_1_2_7_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja071227y"},{"key":"e_1_2_7_27_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja907342s"},{"key":"e_1_2_7_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2007.10.033"},{"key":"e_1_2_7_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(94)07986-2"},{"key":"e_1_2_7_30_2","doi-asserted-by":"publisher","DOI":"10.1016\/0079-6565(81)80001-5"},{"key":"e_1_2_7_31_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2358"},{"key":"e_1_2_7_32_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(68)90030-1"},{"key":"e_1_2_7_33_2","doi-asserted-by":"publisher","DOI":"10.1139\/v83-102"},{"key":"e_1_2_7_34_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp908729h"},{"key":"e_1_2_7_35_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268977400100711"},{"volume-title":"Gaussian 2004","year":"2004","author":"Frisch M. 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