Abstract
As part of an investigation on the coordination ability of peptides, structural analyses of the solid tripeptide glycyl-methionyl-glycine (H-Gly-Met-Gly-OH) and its hydrochloride have been carried out. The quantum chemical calculations (B3LYP/6-31+G(d) and UHF/6-31G**) and linear-dichroic infrared (IR-LD) spectroscopy predict a near to linear structure of the pure ligand, but the experimental IR-LD data are in accordance with a cross-linked disposition of both amide fragments in the protonated form. This result is confirmed by an X-ray diffraction study of latter compound. The presented work also demonstrates the possibilities of IR-LD spectral analysis for the structural characterization of an amorphous system such as the investigated tripeptide.
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