The electronic structure of iron corroles: A combined experimental and quantum chemical study

Chemistry - A European Journal

Volumn 14, Issue 34, 2008, Pages 10839-10851

  Ye, Shengfa ^a   Tuttle, Tell ^b   Bill, Eckhard ^c   Simkhovich, Liliya ^d   Gross, Zeev ^d   Thiel, Walter ^b   Neese, Frank ^a,c  

^a UNIVERSITY OF BONN   (Germany)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^c MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^d TECHNION ISRAEL INSTITUTE OF TECHNOLOGY   (Israel)

Author keywords

Corroles; Density functional calculations; Iron; N ligands; Non innocent ligands

Indexed keywords

ANTIFERROMAGNETISM; CHLORINE COMPOUNDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXPERIMENTS; LIGANDS; MAGNETIC PROPERTIES; MOLECULAR ORBITALS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; PORPHYRINS; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; SPIN DYNAMICS;

ANTIFERROMAGNETIC; ANTIFERROMAGNETICALLY COUPLED; CAVITY SIZES; COMPLEXES CONTAINING; CORROLE; CORROLES; COUPLING CONSTANTS; DENSITY FUNCTIONAL CALCULATIONS; FERRIC IONS; IRON COMPLEXES; LOCAL SPIN STATES; N LIGANDS; NEGATIVE CHARGES; NON-INNOCENT LIGANDS; PENTAFLUOROPHENYL; QUALITATIVE DIFFERENCES; QUANTUM CHEMICAL STUDIES; SPECTROSCOPIC PARAMETERS; SPIN DISTRIBUTIONS; SSBAUER SPECTROSCOPIES;

IRON COMPOUNDS;

FERRIC ION; LIGAND; METALLOPORPHYRIN; TRIS(PENTAFLUOROPHENYL)CORROLE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; MOSSBAUER SPECTROSCOPY; QUANTUM THEORY; STEREOISOMERISM; TEMPERATURE;

COMPUTER SIMULATION; ELECTRONS; FERRIC COMPOUNDS; LIGANDS; METALLOPORPHYRINS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROSCOPY, MOSSBAUER; STEREOISOMERISM; TEMPERATURE;

EID: 56749155626     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200801265     Document Type: Article

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