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Can I read An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution on EtoBox?
An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution by Nadine Jagerovic; Marı́a Luisa Jimeno; Ibon Alkorta; José Elguero; Rosa Marı́a Claramunt is a Chemistry article available to read on EtoBox.
What is An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution about?
The 1 H, 13 C and 15 N chemical shifts of benzotriazole and its adducts with acetone have been measured. Using dynamic 13 C NMR spectroscopy in the þ30/2908C range, the barrier to prototropy in benzotriazole has been determined (10.8 kcal mol 21 at 294 K). The thermodynamic parameters corresponding to the equilibria between benzotriazole and its two acetone adducts have been measured. GIAO calculations (B3LYP/6-311þþG p p ) have been carried out on 1H-benzotriazole tautomer: they provide a sound basis for signal assignment of all the nuclei.
Who reads An experimental (NMR) and theoretical (GIAO) study of the tautomerism of benzotriazole in solution?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Nadine Jagerovic; Marı́a Luisa Jimeno; Ibon Alkorta; José Elguero; Rosa Marı́a Claramunt
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0040-4020)
- Published
- 2002
- Language
- EN
- Field
- Chemistry (Physical Sciences)