Stereo-structural and IR-spectral characterization of histidine containing dipeptides by means of solid-state IR-LD spectroscopy and ab initio calculations

By means of solid-state linear-dichroic infrared (IR-LD) spectroscopy the stereo-structures of dipeptides methionyl-histidine (Met-His) and histidyl-methionine (His-Met) are predicted, accompanied with a detailed experimental IR-characteristic bands assignment. The experimental results are compared and confirmed with theoretical structural ones, obtained by ab initio calculations at the Hartree–Fock level of theory and 6-31G**.