Composition of Tautomeric Mixtures Studied by Nitrogen Chemical Shifts and Ab Initio Molecular Orbital Calculations

• Autorzy: Wiench J. W. , Koprowski M. , Stefaniak L. , Webb G. A.
• Języki publikacji: EN

Abstrakty

EN

Some nitrogen and carbon chemical shifts and ab initio Gauge Invariant Atomic Orbitals - Coupled-Perturbed Hartree-Fock (GIAO-CPHF) calculations are reported for benzotriazole 1, 5-nitrobenzimidazole 2, 5-nitrobenzotriazole 3, 4-nitrobenzotriazole 4, and N-methyl derivatives of compounds 1-3. A good correlation is found between the calculated and observed 13C and 15N chemical shifts. Two methods were employed for calculation of equilibrium constants. The prototropic equilibria exhibited by the system studied are found to be controlled by enthalpy rather than entropy.

Słowa kluczowe

EN

prototropic equilibrium; NMR; ab initio calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 4
• Strony: 525--536
• Opis fizyczny: Bibliogr. 38 poz., rys.

Twórcy

autor

Wiench J. W.

• Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, 01-224 Warszawa 42 POB 58, Poland

autor

Koprowski M.

• Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, 01-224 Warszawa 42 POB 58, Poland

autor

Stefaniak L.

• Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44/52, 01-224 Warszawa 42 POB 58, Poland

autor

Webb G. A.

• Department of Chemistry, University of Surrey, Guildford, GU2 5XH, UK

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