Electronic Structure of the Cysteine Thiyl Radical: A DFT and Correlated ab Initio Study

Journal of the American Chemical Society

Volumn 126, Issue 7, 2004, Pages 2237-2246

  Van Gastel, Maurice ^a   Lubitz, Wolfgang ^a   Lassmann, Günter ^a   Neese, Frank ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

COUPLING CONSTANTS; STAGGERED CONFORMATIONS;

AROMATIC COMPOUNDS;

CYSTEINE; CYSTEINE THIYL RADICAL; PROTON; RADICAL; SULFUR; THIOL DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON SPIN RESONANCE; ENERGY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION;

CYSTEINE; ELECTRON SPIN RESONANCE SPECTROSCOPY; FREE RADICALS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; THERMODYNAMICS;

EID: 1242319474     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja038813l     Document Type: Article

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