Vibrational markers for the open-shell character of transition metal bis-dithiolenes: An infrared, resonance Raman, and quantum chemical study

Journal of the American Chemical Society

Volumn 128, Issue 13, 2006, Pages 4422-4436

  Petrenko, Taras ^a   Ray, Kallol ^a   Wieghardt, Karl E ^a   Neese, Frank ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RESONANCE; ULTRAVIOLET SPECTROSCOPY;

BIS-DITHIOLENES; DIFFERENCE DEDICATED CONFIGURATION INTERACTION (MR-DDCI) METHOD; INTERVALENCE CHARGE TRANSFER (IVCT) BANDS; OPEN-SHELL CHARACTER; VIBRATIONAL MARKERS;

TRANSITION METALS;

BENZENE DERIVATIVE; BIOCHEMICAL MARKER; DITHIOL DERIVATIVE; METAL COMPLEX; RADICAL; TRANSITION ELEMENT;

AB INITIO CALCULATION; ABSORPTION SPECTROPHOTOMETRY; ANALYTIC METHOD; ARTICLE; CATALYSIS; DENSITY FUNCTIONAL THEORY; ENZYME ACTIVE SITE; ENZYME MECHANISM; NEAR INFRARED SPECTROSCOPY; PHASE TRANSITION; QUANTUM CHEMISTRY;

EID: 33645470658     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0578451     Document Type: Article

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