Title of article :
DFT/B3LYP Study of Thermochemistry of D-Glucosamine, a Representative Polyfunctional Bioorganic Compound
Author/Authors :
FATTAHI, A. sharif university of technology - Depcriment of Chemistry, تهران, ايران , GHORAT, M. zanjan university - Faculty of Science - Department of Chem istry, زنجان, ايران , POURJAVADI, A. sharif university of technology - Depcriment of Chemistry, تهران, ايران , KURDTABAR, M. sharif university of technology - Depcriment of Chemistry, تهران, ايران , TORABI, A. A. zanjan university - Faculty of Science - Department of Chem istry, زنجان, ايران
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 Affinity (MIA), metal binding sites, Anion Affinity (AA), acidity and proton affinity, have been explored, using the Density Functional Theory (OFT) and a 6-311++G**basis set. The summary of the MIA and AA results (in kcal/rnolt ) are: Li^+= 67.6, Na^+= 51.1, K^+= 37.3, Mg^2+= 207.9, Ca^2+= 150.4, Zn^2+= 251.2, (CL^--= 27.4, CN^-= 28.0. The acidity values calculated at different sites, including four -OH groups and one -NH z group, range from 344.0 to 373.0 kcal/mol- 1 . These results, surprisingly, indicate how drastically the presence of multiple -OH and -NH z groups may vary the thermochemical properties of a polyfunctional bioorganic compound, such as D-glucosamine
Journal title :
Scientia Iranica(Transactions B:Mechanical Engineering)
Journal title :
Scientia Iranica(Transactions B:Mechanical Engineering)
