کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1406762 | 1501872 | 2008 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Determination of protolytic equilibria for methyl 3-azido-6-iodo-2,3,6-trideoxy-α-d-arabino-hexopyranoside by ab initio and spectrophotometric methods Determination of protolytic equilibria for methyl 3-azido-6-iodo-2,3,6-trideoxy-α-d-arabino-hexopyranoside by ab initio and spectrophotometric methods](/preview/png/1406762.png)
UV absorption spectra of methyl 3-azido-6-iodo-2,3,6-trideoxy-α-d-arabino-hexopyranoside were recorded over a wide pH range. On this basis, a relationship between absorbance and pH was plotted, from which deprotonation equilibrium constants of this compound were determined. Further, quantum-mechanical calculations were performed at the ab initio level both in the gas phase by using the Restricted Hartree Fock (RHF), Møller–Plesset (MP2) methods and under consideration of solvation effects within the Polarizable Continuum Model (PCM), which enabled location of preferred protonation and deprotonation centers of this compound. The results provided the basis for discussion of the influence of substituents in the sugar ring on protolytic equilibria occurring in aqueous solutions of 3-azido-2,3-dideoxy sugars.
Journal: Journal of Molecular Structure - Volume 892, Issues 1–3, 15 December 2008, Pages 140–145