Indirect nuclear 57Fe-13C and 57Fe-1H spin-spin coupling in ferrocenes and cyclopentadienyliron complexes: measurements and DFT calculations.
Several 57Fe-labeled ferrocene derivatives and other cyclopentadienyliron complexes were studied by 57Fe and 13C NMR with respect to isotope-induced chemical shifts 1Delta12/13C(57Fe) and the magnitude and sign of coupling constants 1J(57Fe,13C) and 2J(57Fe,1H). 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 57Fe nuclear shielding agree well with the experimental data and, in the case of coupling constants 1J(57Fe,13C) and 2J(57Fe,1H), both sign and magnitude are correctly reproduced.
Wrackmeyer
Bernd
B
Anorganische Chemie II, Universität Bayreuth, D-95440 Bayreuth, Germany. b.wrack@uni-bayreuth.de
Tok
Oleg L
OL
Koridze
Avthandil A
AA
D000465:Algorithms; D002247:Carbon Isotopes; D003198:Computer Simulation; D005296:Ferrous Compounds / Q000032:analysis / Q000737:chemistry*; D007503:Iron Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D000075163:Metallocenes; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011522:Protons; D013113:Spin Labels
D002247:Carbon Isotopes; D005296:Ferrous Compounds; D007503:Iron Isotopes; D000075163:Metallocenes; D011522:Protons; D013113:Spin Labels; C425971:cyclopentadienyliron dicarbonyl dimer; C004998:ferrocene