Choice of ab initio method for calculations of the key steps for the mechanism of rearrangement of sulfated pyranosides into furanosides

Choice of ab initio method for calculations of the key steps for the mechanism of rearrangement of sulfated pyranosides into furanosides Full article

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2015, Volume: 64, Number: 3, Pages: 558-561 Pages count : 4 DOI: 10.1007/s11172-015-0900-z

Authors

Gerbst A.G. ¹ , Krylov V.B. ¹ , Nifantiev N.E. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation

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: 6-31G, 6-31G*, 6-31+G, 6-31+G*, 6-31++G, and 6-31++G*. The 6-31+G* basis set was found to be optimum.

Gerbst A.G. , Krylov V.B. , Nifantiev N.E.
Choice of ab initio method for calculations of the key steps for the mechanism of rearrangement of sulfated pyranosides into furanosides
Russian Chemical Bulletin. 2015. V.64. N3. P.558-561. DOI: 10.1007/s11172-015-0900-z WOS Scopus OpenAlex

≡ Web of science:	WOS:000365184100009
≡ Scopus:	2-s2.0-84947590104
≡ OpenAlex:	W2481543276