Variable-temperature X-ray crystallographic and DFT computational study of the N-H⋯O/N⋯H-O tautomeric competition in 1-(arylazo)-2-naphthols. Outline of a transiton-state hydrogen-bond theory

Journal of the American Chemical Society

Volumn 127, Issue 13, 2005, Pages 4943-4953

  Gilli, Paola ^a   Bertolasi, Valerio ^a   Pretto, Loretta ^a   Antonov, Liudmil ^b   Gilli, Gastone ^a  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITY OF FORESTRY   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; ELECTRONIC PROPERTIES; HYDROGEN BONDS; MIXTURES; PHASE TRANSITIONS; PHENOLS; PROBABILITY DENSITY FUNCTION; RESONANCE;

PROTON-TRANFER (PT) PATHWAY; RATE-EQUILIBRIUM MARCUS THEORY; TAUTOMERISM; TRANSITION-STATE HYDROGEN-BOND THEORY;

X RAY CRYSTALLOGRAPHY;

2 NAPHTHOL; AZO COMPOUND; PHENYL GROUP;

ARTICLE; BINDING COMPETITION; CHEMICAL REACTION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDROGEN BOND; MARCUS THEORY; MATHEMATICAL COMPUTING; MOLECULAR STABILITY; PROTON TRANSPORT; REACTION OPTIMIZATION; SUBSTITUTION REACTION; TAUTOMER; TEMPERATURE MEASUREMENT; THEORETICAL MODEL; X RAY CRYSTALLOGRAPHY;

EID: 16844385432     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0453984     Document Type: Article

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