Structure of Sulfated Monosaccharides Studied by Quantum Chemical Methods

Molecules

Eva Scholtzová¹  Pavel Mach¹ 

[1] ¹Institute of Inorganic Chemistry of Slovak Academy of Sciences, Dúbravská cesta 9, Bratislava, Slovak Republic ²Chemical Institute of Slovak Academy of Sciences, Dúbravská cesta 9, Bratislava, Slovak Republic

关键词: Sulfated monosaccharides;    structure;    ab initio;    DFT;    solvent;   

DOI  :  10.3390/81100770

来源: mdpi

【 摘 要 】

Ab initio and DFT analysis have been used to study of geometry of sulfated monosaccharides GlcN,6-SO₃^- and IdoA 2-SO₃^- in solvent. The computed low conformational barrier between the interconverting conformers of the IdoA 2-SO₃^- residue is in agreement with experimental data.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.