DFT/B3LYP STUDY OF THERMOCHEMISTRY OF D-GLUCOSAMINE, A REPRESENTATIVE POLYFUNCTIONAL BIOORGANIC COMPOUND

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FATAHI A.; GHORAT M.; POURJAVADI A.; KORD TABAR M.; TORABI A.A.

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Journal: Scientia Iranica Year:2008 | Volume:15 | Issue:4 Page(s): 422-429

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Title

DFT/B3LYP STUDY OF THERMOCHEMISTRY OF D-GLUCOSAMINE, A REPRESENTATIVE POLYFUNCTIONAL BIOORGANIC COMPOUND

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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 (DFT) and a 6-311++G**basis 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 different 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.

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APA: Copy

FATAHI, A., GHORAT, M., POURJAVADI, A., KORD TABAR, M., & TORABI, A.A.. (2008). DFT/B3LYP STUDY OF THERMOCHEMISTRY OF D-GLUCOSAMINE, A REPRESENTATIVE POLYFUNCTIONAL BIOORGANIC COMPOUND. SCIENTIA IRANICA, 15(4), 422-429. SID. https://sid.ir/paper/289635/en

Vancouver: Copy

FATAHI A., GHORAT M., POURJAVADI A., KORD TABAR M., TORABI A.A.. DFT/B3LYP STUDY OF THERMOCHEMISTRY OF D-GLUCOSAMINE, A REPRESENTATIVE POLYFUNCTIONAL BIOORGANIC COMPOUND. SCIENTIA IRANICA[Internet]. 2008;15(4):422-429. Available from: https://sid.ir/paper/289635/en

IEEE: Copy

A. FATAHI, M. GHORAT, A. POURJAVADI, M. KORD TABAR, and A.A. TORABI, “DFT/B3LYP STUDY OF THERMOCHEMISTRY OF D-GLUCOSAMINE, A REPRESENTATIVE POLYFUNCTIONAL BIOORGANIC COMPOUND,” SCIENTIA IRANICA, vol. 15, no. 4, pp. 422–429, 2008, [Online]. Available: https://sid.ir/paper/289635/en

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