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Quantum-mechanical calculations of magnesium aspartate–arginine structure and spectroscopic characteristics

✍ Scribed by W. Marcoin; K. Pasterny; R. Wrzalik

Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
182 KB
Volume
743
Category
Article
ISSN
0022-2860

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✦ Synopsis

Theoretical calculations of magnesium aspartate-arginine (Mg[Asp-Arg]) structure and spectroscopic characteristics have been performed in the gas phase with the GAUSSIAN 98 software package using density functional theory (DFT) at the B3PW91 level. The 6-31CG* basis set was selected due to their reasonable quality and size. The comparison with corresponding results for magnesium aspartate-glycine (Mg[Asp-Gly]) is presented. NMR and IR measurements were carried out and obtained experimental 1 H and 13 C chemical shifts and IR spectra are compared with calculated spectral parameters.

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