Abstract
Molecular dynamics simulations were carried out to investigate the conformations of ferrocenyl-dicholesteryl N-formamidoformamide (Fc-LS2) molecules in solvents of methanol and 1-propanol. Fc-LS2 comprises ferrocene and cholesteryl units linked by a biocompatible N-formamidoformamide peptide unit. Our results showed that Fc-LS2 formed a gel with 1-propanol but not with methanol. Charge-transfer properties of Fc-LS2/1-propanol gel and Fc-LS2/methanol liquid were also investigated by quantum mechanical (QM) calculations. The QM results indicate that the amino acid linkages contribute to improved charge-transport properties and the transfer integrals of Fc-LS2/1-propanol are larger than those of Fc-LS2/methanol.
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