n this thesis conformational analysis and characterization of hydrogen bond patterns were performed using a hierarchical approach combining molecular and quantum mechanics methods on selected groups of monosubstituted ferrocene peptidomimetics. The computational results were compared with experimental data. Computational chemistry confirmed the central chirality of the amino acid and/or the helical chirality of the short peptide chain, directly or via a short achiral linker attached to the ferrocene group, affect the sign of the absorption maximum of the ferrocene chromophore (at 470 nm) in the circular dichroism spectrum. The sign and magnitude of the Cotton effect correlates with the sign and magnitude of the dihedral angle χ describing the rotation of the amide group directly attached to the cyclopentadienyl ring of ferrocene. The introduction of achiral amino acids, such as 2-amino-2-methylpropanoic acid and 1-aminocyclohexanecarboxylic acid, through the formation of β-turns and 310 helices, results in a greater prevalence of a single conformer in the Boltzmann distribution at 298 K. This information could be used in the development of a new group of selective chiroptical sensors based on ferrocene chromophores to determine the central chirality of amino acids and the helical chirality of short peptide chains.