Abstract
Long-range corrected CAM-B3LYP density functional theory level with the polarized and diffuse 6-31+G* basis set has been used to compute delta self-consistent field (ΔSCF) vertical ionization energies (VIE) and electron affinities (VEA) of single-chain oligoglycines (H2N–(CH2–CO–NH) n –CH2COOH, n = 1–9) in the α-helix and β-strand conformations. For all the investigated oligopeptides VIE (α-helix) VIE (β-strand), owing to the cooperative effects of the –N–H···O=C– intramolecular hydrogen bonds in the α-helices. The VIE–VEA band gap for β-strands is predicted to be greater than that of the corresponding α-helices. In the limit of the polymer, the conductivity of the α-helix is predicted to be ca. double that of the β-strand. The α-helix-based materials are potentially more efficient single-chain conductors than β-strands.
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