Electronic structure of four-coordinate iron(I) complex supported by a bis(phosphaethenyl)pyridine ligand

Journal of the American Chemical Society

Volumn 132, Issue 29, 2010, Pages 9934-9936

  Nakajima, Yumiko ^a   Nakao, Yoshihide ^a   Sakaki, Shigeyoshi ^a,b   Tamada, Yoshinori ^a   Ono, Teruo ^a   Ozawa, Fumiyuki ^a  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING INTERACTIONS; DFT CALCULATION; IRON CENTERS; IRON COMPLEX; ISOMER SHIFTS; MODEL COMPLEXES; MOSSBAUER; ONE-ELECTRON REDUCTIONS; ORBITAL OCCUPANCY; ORBITALS; PYRIDINE LIGANDS; SINGLE-CRYSTAL DIFFRACTION; SQUID MAGNETOMETRY;

CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; PYRIDINE;

IRON COMPOUNDS;

BIS(PHOSPHAETHENYL)PYRIDINE; COORDINATION COMPOUND; IRON COMPLEX; LIGAND; METAL COMPLEX; PYRIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; COMPLEX FORMATION; CRYSTAL; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; HYDROGEN BOND; MOLECULAR INTERACTION; MOSSBAUER SPECTROSCOPY; SYNTHESIS; X RAY DIFFRACTION;

ELECTRONS; IRON; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; PYRIDINES; QUANTUM THEORY;

EID: 77955830653     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja102009n     Document Type: Article

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36. Note that the structure of 2 is significantly distorted from the ideal trigonal monopyramidal geometry, owing to the rigid pincer-type ligand structure of BPEP.
37. -1). (b) Complex 2 readily combined with PhCN to form the five-coordinate complex [FeBr (PhCN) (BPEP)] (see Supporting Information).
38. 3N) by DFT calculations.