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

Magnetic Resonance in Chemistry

Volumn 42, Issue 9, 2004, Pages 750-755

  Wrackmeyer, Bernd ^a   Tok, Oleg L ^a   Koridze, Avthandil A ^b  

^a UNIVERSITY OF BAYREUTH   (Germany)

^b A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

Author keywords

57Fe NMR; Coupling constants; Cyclopentadienyliron complexes; DFT calculations; Ferrocenes; NMR

Indexed keywords

DENSITY FUNCTIONAL THEORY; IRON COMPOUNDS; ORGANOMETALLICS;

13C; 57FE NMR; B3LYP/6-311++G; COUPLING CONSTANTS; CYCLOPENTADIENYLIRON COMPLEX; DFT CALCULATION; DFT METHOD; FERROCENE DERIVATIVE; FERROCENES; SPIN-SPIN COUPLINGS;

CHEMICAL SHIFT;

CYCLOPENTADIENYLIRON; FERROCENE DERIVATIVE; IRON DERIVATIVE; UNCLASSIFIED DRUG; CARBON; CYCLOPENTADIENYLIRON DICARBONYL DIMER; FERROCENE; FERROUS ION; IRON; PROTON;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; PROTON NUCLEAR MAGNETIC RESONANCE; THEORY; ALGORITHM; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; EVALUATION; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPIN LABELING;

ALGORITHMS; CARBON ISOTOPES; COMPUTER SIMULATION; FERROUS COMPOUNDS; IRON ISOTOPES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTONS; SPIN LABELS;

EID: 9144227423     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1430     Document Type: Article

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