Structure and tautomerism of tenuazonic acid - A synergetic computational and spectroscopic approach

Journal of Hazardous Materials

Volumn 250-251, Issue , 2013, Pages 308-317

  Mikula, Hannes ^a,b   Horkel, Ernst ^a   Hans, Philipp ^a   Hametner, Christian ^a   Fröhlich, Johannes ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

Alternaria toxin; Mycotoxin; Quantum chemical calculations; Tautomerism; Tenuazonic acid

Indexed keywords

ACETYL GROUPS; ALTERNARIA; DFT CALCULATION; EXPERIMENTAL DATUM; GASPHASE; HINDERED ROTATIONS; MYCOTOXIN; NMR SPECTRUM; OPTIMIZED GEOMETRIES; PREDOMINANT TAUTOMER; PROTIC SOLVENTS; QUANTUM CHEMICAL CALCULATIONS; ROTAMERS; STRUCTURE ELUCIDATION; TAUTOMERIC STRUCTURES; TAUTOMERISM;

COMPLEXATION; DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

TOXICITY;

TENUAZONIC ACID;

COMPUTER SIMULATION; GEOMETRY; MATHEMATICAL ANALYSIS; NUMERICAL MODEL; SECONDARY METABOLITE; SOLVENT; SPECTROSCOPY; TOXICITY; TOXIN;

AQUEOUS SOLUTION; ARTICLE; DENSITY FUNCTIONAL THEORY; GEOMETRY; NUCLEAR MAGNETIC RESONANCE; SIMULATION; TAUTOMER;

ALTERNARIA; COMPUTER SIMULATION; FURANS; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLVENTS; SPECTROPHOTOMETRY; SPECTRUM ANALYSIS; STEREOISOMERISM; TENUAZONIC ACID; THERMODYNAMICS; WATER;

EID: 84874671626     PISSN: 03043894     EISSN: 18733336     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2013.02.006     Document Type: Article

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