Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/34632
標題: An unexpected bonding interaction between d(xy) and a(1u) orbitals mediated by porphyrin deformation
作者: Cheng, R.J.
陳如珍
Wang, Y.K.
Chen, P.Y.
Han, Y.P.
Chang, C.C.
關鍵字: intermediate spin-state;iron(iii) porphyrins;electron configuration;complexes;energy;approximation;ring
Project: Chemical Communications
期刊/報告no:: Chemical Communications, Issue 10, Page(s) 1312-1314.
摘要: 
Through density functional calculation and NMR spectroscopy, an unusual intermediate-spin electronic structure (d(xz)d(yz))(3)(d(xy))(1)(d(z)2)(1) has been assigned to the six-coordinate saddled [Fe(OETPP)(THF)(2)](+) complex instead of the corresponding ruffled [Fe(TiPrP)(THF)(2)](+) complex.
URI: http://hdl.handle.net/11455/34632
ISSN: 1359-7345
DOI: 10.1039/b416023c
Appears in Collections:化學系所

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