A DFT investigation of conformational geometries and interconversion equilibria of phenylthiosemicarbazone and its complexation with zinc

Journal of Molecular Modeling

Volumn 10, Issue 5-6, 2004, Pages 418-426

  Ruangpornvisuti, Vithaya ^a   Wanno, Banchob ^a  

^a CHULALONGKORN UNIVERSITY   (Thailand)

Author keywords

DFT method; HAPhTSC; Interconversion; Phenylthiosemicarbazone; Tautomerization; Zinc complex

Indexed keywords

THIOAMIDE; THIOSEMICARBAZONE DERIVATIVE; ZINC COMPLEX;

ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DRUG CONFORMATION; EQUILIBRIUM CONSTANT; GEOMETRY; METHODOLOGY; MOLECULAR MODEL; NONHUMAN; PHASE TRANSITION; PRIORITY JOURNAL; THERMODYNAMICS;

COMPUTATIONAL BIOLOGY; ELECTROSTATICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; THERMODYNAMICS; THIOSEMICARBAZONES; ZINC;

EID: 10944270851     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-004-0217-6     Document Type: Article

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