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Title of Journal: Russ Chem Bull

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Abbravation: Russian Chemical Bulletin

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Springer US

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DOI

10.1007/bf01591740

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1573-9171

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Choice of Emphasis Type="Italic"ab initio/Empha

Authors: A G Gerbst V B Krylov N E Nifantiev
Publish Date: 2015/11/19
Volume: 64, Issue: 3, Pages: 558-561
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Abstract

Ab initio methods were compared for modeling the transformation of pyranosides into furanosides occurring during the exhaustive sulfation of the pyranoside substrate in the presence of a strong acid Six basis sets differed by the presence or absence of diffusion and polarization functions were studied 631G 631G 631+G 631+G 631++G and 631++G The 631+G basis set was found to be optimum

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