Indirect nuclear 57Fe-13C and 57Fe-1H spin-spin coupling in ferrocenes and cyclopentadienyliron complexes:: measurements and DFT calculations

被引：13
|
作者：
Wrackmeyer, B
Tok, OL
Koridze, AA
机构：
[1] Univ Bayreuth, D-95440 Bayreuth, Germany
[2] Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia
来源：
MAGNETIC RESONANCE IN CHEMISTRY | 2004年 / 42卷 / 09期
关键词：
NMR; Fe-57; ferrocenes; cyclopentadienyliron complexes; coupling constants; DFT calculations;
D O I：
10.1002/mrc.1430
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Several Fe-57-labeled ferrocene derivatives and other cyclopentadienyhron complexes were studied by Fe-57 and C-13 NMR with respect to isotope-induced chemical shifts (1)Delta(12/13)C(Fe-57) and the magnitude and sign of coupling constants (1)J(Fe-57,C-13) and (2)J(Fe-57,H-1). The geometries of the complexes were optimized by DFT methods [B3LYP/6-311+G(d,p)] and chemical shifts (GIAO) and coupling constants were calculated at the same level of theory. The trends in calculated Fe-57 nuclear shielding agree well with the experimental data and, in the case of coupling constants (1)J(Fe-57,C-13) and (2)J(Fe-57,H-1), both sign and magnitude are correctly reproduced. Copyright (C) 2004 John Wiley Sons, Ltd.
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收藏
页码：750 / 755
页数：6
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