Computational study of simple and water-assisted tautomerism of 1,3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones

Molecular Simulation

Volumn 36, Issue 5, 2010, Pages 391-402

  Tavakol, H ^a  

^a UNIVERSITY OF ZABOL   (Iran)

Author keywords

Oxazinedione; Tautomerism; Thiazinedione; Transition state; Water assisted

Indexed keywords

ACTIVATION BARRIERS; BARRIER ENERGY; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENERGETIC PARAMETERS; EXPERIMENTAL DATA; GASPHASE; HYDROGEN EXCHANGE; IR FREQUENCIES; MOLECULAR PARAMETERS; OXAZINEDIONE; PRESENCE OF WATER; TRANSITION STATE; WATER MOLECULE;

MOLECULES; NITROGEN COMPOUNDS; RATE CONSTANTS;

DENSITY FUNCTIONAL THEORY;

EID: 77951490686     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020903530963     Document Type: Article

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