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The last 5 uploaded publications
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
Caiyun Geng, Shengfa Ye, Frank Neese (2010). Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition, 49(33), pp. 5717-5720, DOI: 10.1002/anie.201001850.
Article284 days agoElectronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores
Shengfa Ye, Caiyun Geng, Sason Shaik, Frank Neese (2013). Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores. Physical Chemistry Chemical Physics, 15(21), pp. 8017-8017, DOI: 10.1039/c3cp00080j.
Article284 days agoDoes a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes
Caiyun Geng, Shengfa Ye, Frank Neese (2014). Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes. Dalton Transactions, 43(16), pp. 6079-6079, DOI: 10.1039/c3dt53051e.
Article284 days agoAnalysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
Caiyun Geng, Shengfa Ye, Frank Neese (2010). Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie, 122(33), pp. 5853-5856, DOI: 10.1002/ange.201001850.
Article284 days agoHydrogen-Bonding Effects on the Reactivity of [X–Fe<sup>III</sup>–O–Fe<sup>IV</sup>═O] (X = OH, F) Complexes toward C–H Bond Cleavage
Genqiang Xue, Caiyun Geng, Shengfa Ye, Adam T. Fiedler, Frank Neese, Lawrence Que (2013). Hydrogen-Bonding Effects on the Reactivity of [X–Fe<sup>III</sup>–O–Fe<sup>IV</sup>═O] (X = OH, F) Complexes toward C–H Bond Cleavage. Inorganic Chemistry, 52(7), pp. 3976-3984, DOI: 10.1021/ic3027896.
Article284 days ago