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    题名: Ambidentate Thiocyanate and Cyanate Ligands in Dinitrosyl Iron Complexes
    作者: Hsieh, Chung-Hung;Brothers, Scott M.;Reibenspies, Joseph H.;Hall, Michael B.;Popescu, Codrina V.;Darensbourg, Marcetta Y.
    贡献者: 淡江大學化學學系
    日期: 2013-02-01
    上传时间: 2014-03-26 11:17:18 (UTC+8)
    出版者: Washington, DC: American Chemical Society
    摘要: To explore the effect of delocalization in the Fe(NO)2 unit on possible linkage isomerism of ambidentate ECN– ligands, E = S and O, anionic DNICs, dinitrosyl iron complexes, (SCN)2Fe(NO)2– (1) and (OCN)2Fe(NO)2– (2) were synthesized by the reaction of in situ-generated [Fe(CO)2(NO)2]+ and PPN+ECN–. Other {Fe(NO)2}9 (Enemark–Feltham notation) complexes, (N3)2Fe(NO)2– and (PhS)2Fe(NO)2–, were prepared for comparison. The X-ray diffraction analysis of 1 and 2 yielded the typical tetrahedral structures of DNICs with two slightly bent Fe–N–O oriented toward each other, and linear FeNCE units. The ν(NO) IR values shift to lower values for 1 > 2 > (N3)2Fe(NO)2– > (PhS)2Fe(NO)2–, reflecting the increasing donor ability of the ancillary ligands and consistent with the redox potentials of the complexes, and the small trends in Mössbauer isomer shifts. Computational studies corroborate that the {Fe(NO)2}9 motif prefers N-bound rather than E-bound isomers. The calculated energy differences between the linkage isomers of 1 (Fe-NCS preferred over Fe-SCN by about 6 kcal/mol) are smaller than those of 2 (Fe-NCO preferred over Fe-OCN by about 16 kcal/mol), a difference that is justified by the frontier molecular orbitals of the ligands themselves.
    關聯: Inorganic Chemistry 52(4), pp.2119-2124
    DOI: 10.1021/ic3025149
    显示于类别:[化學學系暨研究所] 期刊論文


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