NDLI: Theoretical study of structure and properties of hexuronic acid and d-glucosamine structural units of glycosaminoglycans

Content Provider	Springer Nature Link
Author	Remko, Milan Hricovíni, Miloš
Copyright Year	2007
Abstract	The Becke3LYP functional of DFT theory was used to investigate molecular structure and sodium affinity of the systems CH$_{3}$CO$_{2}$Na (1), CH$_{3}$–O–SO$_{3}$Na (2), CH$_{3}$–NH–SO$_{3}$Na (3), saccharide_1Na$_{2}$ (4), saccharide_2Na (5), saccharide_3Na$_{3}$ (6), saccharide_4Na$_{2}$ (7), and saccharide_5Na$_{2}$ (8), respectively, which are models of N- and O-sulfate glycosaminoglycans. Interaction enthalpies, entropies and Gibbs energies of the sodium-coordinated systems in the gas phase were determined with the B3LYP/6-311+G(d,p) and B3LYP/6-31+G(d) methods. The computed Gibbs energies, ΔG $^{ o }$, of model systems 1–3 are negative and span a rather broad energy interval (from −500 to −1,500 kJ mol$^{−1}$). Gibbs interaction energies for sodium acetate, sodium sulfate and sodium sulfamate functions of the five saccharides, systems 4–8 are always lower than those values found for the model compounds 1–3. The ionization of sodium salts of saccharides studied in gas phase is in most cases connected with considerable conformational rearrangement of the ionic species. This rearrangement causes an additional energetic stabilization of anionic species and is connected with the substantial release of entropy.
Starting Page	537
Ending Page	547
Page Count	11
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	18
Issue Number	5
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2007-06-05
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Hexuronic Acid d-Glucosamine Glycosaminoglycans DFT method Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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