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Chemical oxidation of the ferrocene derivatives by benzoquinone, 2,3\u2010dichloro\u20105,6\u2010dicyanobenzoquinone, AgPF\n                    <jats:sub>6<\/jats:sub>\n                    , or 2,2,6,6\u2010tetramethyl\u20101\u2010oxopiperidinium hexafluorophosphate provided the corresponding ferrocenium salts. The redox potentials of the synthesized ferrocenes were determined by cyclic voltammetry, and it was observed that all new ferrocenium salts have stronger oxidizing properties than standard ferrocenium hexafluorophosphate. An initial application of selected derivatives in an oxidative bicyclization revealed that they mediate the transformation under considerably milder conditions than ferrocenium hexafluorophosphate. Quantum chemical calculations of the reduction potentials of the substituted ferrocenium ions were carried out by using a standard thermodynamic cycle that involved the gas\u2010phase energetics and solvation energies of the contributing species. A remarkable agreement between theory and experiment was found: the mean average deviation amounted to only 0.030\u2005V and the maximum deviation to 0.1\u2005V. This enabled the analysis of various physical contributions to the computed reduction potentials of these ferrocene derivatives, thereby providing insight into their electronic structure and physicochemical properties.\n                  <\/jats:p>","DOI":"10.1002\/chem.201201499","type":"journal-article","created":{"date-parts":[[2012,8,16]],"date-time":"2012-08-16T08:25:26Z","timestamp":1345105526000},"page":"12267-12277","source":"Crossref","is-referenced-by-count":77,"title":["Acceptor\u2010Substituted Ferrocenium Salts as Strong, Single\u2010Electron Oxidants: Synthesis, Electrochemistry, Theoretical Investigations, and Initial Synthetic Application"],"prefix":"10.1002","volume":"18","author":[{"given":"Dushant A.","family":"Khobragade","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shraddha G.","family":"Mahamulkar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lubom\u00edr","family":"Posp\u00ed\u0161il","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ivana","family":"C\u00edsa\u0159ov\u00e1","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lubom\u00edr","family":"Rul\u00ed\u0161ek","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ullrich","family":"Jahn","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2012,8,16]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"For reviews see:"},{"key":"e_1_2_6_2_2","volume-title":"Ferrocenes: Ligands, Materials and Biomolecules","year":"2008"},{"key":"e_1_2_6_3_2","volume-title":"Ferrocenes","year":"1995"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1351\/pac199971081531"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200602482"},{"key":"e_1_2_6_5_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200602482"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19951070105"},{"key":"e_1_2_6_6_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199500211"},{"key":"e_1_2_6_6_4","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19951070105"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr0101510"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr940053x"},{"key":"e_1_2_6_9_2","unstructured":"\u00a0"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo1006569"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200802139"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2009.10.034"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ol036233n"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/1099-0690(200202)2002:4<718::AID-EJOC718>3.0.CO;2-6"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1039\/b104415j"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1002\/1099-0690(200109)2001:17<3333::AID-EJOC3333>3.0.CO;2-A"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja000565v"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo981180m"},{"key":"e_1_2_6_19_2","unstructured":"\u00a0"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200704830"},{"key":"e_1_2_6_20_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200704830"},{"key":"e_1_2_6_20_4","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200704830"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja074392m"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1039\/b705284g"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja069245n"},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo035058l"},{"key":"e_1_2_6_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/ol016326"},{"key":"e_1_2_6_26_2","doi-asserted-by":"publisher","DOI":"10.1055\/s-1996-5668"},{"key":"e_1_2_6_27_2","unstructured":"\u00a0"},{"key":"e_1_2_6_28_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201002157"},{"key":"e_1_2_6_29_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja300807e"},{"key":"e_1_2_6_30_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp980017s"},{"key":"e_1_2_6_31_2","unstructured":"\u00a0"},{"key":"e_1_2_6_32_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-004-0577-0"},{"key":"e_1_2_6_33_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja800616s"},{"key":"e_1_2_6_34_2","doi-asserted-by":"crossref","unstructured":"C.\u2005K. 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