Quantum-mechanical calculations and spectroscopic characteristics of magnesium glutamate–glycine and magnesium glutamate–arginine
作者:W. Marcoin、K. Pasterny、G. Pasterna、R. Wrzalik
DOI:10.1016/j.molstruc.2006.01.060
日期:2006.7
Theoretical calculations of magnesium glutamate-glycine ([Mg(glu-gly)]) and magnesium glutamate-arginine ([Mg(glu-arg)]) structures and their 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 6-31 + G* basis set was selected due to their reasonable quality and size. NMR and IR measurements were carried out and obtained experimental H-1 and C-13 chemical shifts and IR spectra are compared with calculated spectral parameters. (c) 2006 Elsevier B.V. All rights reserved.