Department of Chemistry,Sharif University of Technology
Abstract
D-glucosamine, as a representative polyfunctional compound, is a bioactive amino sugar. In
this study, the gas phase thermochemical properties of D-glucosamine, including its Metal Ion
Anity (MIA), metal binding sites, Anion Anity (AA), acidity and proton anity, have been
explored, using the Density Functional Theory (DFT) and a 6-311++Gbasis set. The summary
of the MIA and AA results (in kcal/mol????1) are: Li+= 67.6, Na+= 51.1, K+= 37.3, Mg2+=
207.9, Ca2+= 150.4, Zn2+= 251.2, Cl????= 27.4, CN????= 28.0. The acidity values calculated
at di erent sites, including four -OH groups and one -NH2 group, range from 344.0 to 373.0
kcal/mol????1. These results, surprisingly, indicate how drastically the presence of multiple -OH and
-NH2 groups may vary the thermochemical properties of a polyfunctional bioorganic compound,
such as D-glucosamine.
Pourjavadi, A., Fattahi, A., & Kurdtabar, M. (2008). DFT/B3LYP Study of Thermochemistry of D-Glucosamine, a Representative Polyfunctional Bioorganic Compound. Scientia Iranica, 15(4), -.
MLA
A. Pourjavadi; A. Fattahi; M. Kurdtabar. "DFT/B3LYP Study of Thermochemistry of D-Glucosamine, a Representative Polyfunctional Bioorganic Compound". Scientia Iranica, 15, 4, 2008, -.
HARVARD
Pourjavadi, A., Fattahi, A., Kurdtabar, M. (2008). 'DFT/B3LYP Study of Thermochemistry of D-Glucosamine, a Representative Polyfunctional Bioorganic Compound', Scientia Iranica, 15(4), pp. -.
VANCOUVER
Pourjavadi, A., Fattahi, A., Kurdtabar, M. DFT/B3LYP Study of Thermochemistry of D-Glucosamine, a Representative Polyfunctional Bioorganic Compound. Scientia Iranica, 2008; 15(4): -.
)