A Computational Study of Gel Behavior and Electron Transfer Properties of Conductive Gelator in Solution

by Po-Hsiang Chuang

Institution: NSYSU
Department: Chemistry
Degree: PhD
Year: 2015
Keywords: quantum mechanics; molecular dynamics; conductive gel; gel behavior; electron transfer
Record ID: 1387977
Full text PDF: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0027115-161310


Molecular dynamics (MD) simulations were carried out to investigate the conformations of ferrocenyl-dicholesteryl N-formamidoformamide (Fc-LS2) and ferrocenyl cholesteryl N-formanidoformamide (Fc-LS) gelator in solvent of methanol 1-propanol, and 1-pentanol. Fc-LS2 and Fc-LS comprises ferrocene and cholesteryl units linked by a biocompatible N-formamidoformamide peptide unit. Our results showed that Fc-LS2 and Fc-LS formed a gel with 1-propanol and 1-pentanol respectively but not with methanol. Calculation of diffusion coefficients showed that the Fc-LS2/1-propanol and Fc-LS/1-pentanol system behave like a gel over a wide range of temperatures, while the Fc-LS2/methanol and Fc-LS/methanol system behaves more like a liquid. Electron transfer properties of the Fc-LS2/methanol, Fc-LS2/1-propanol, Fc-LS/methanol and Fc-LS/1-pentanol systems were also investigated by quantum mechanical (QM) calculations. The results indicated that the electron transfer integrals of the Fc-LS2/1-propanol and Fc-LS/1-pentanol system are larger than those of the Fc-LS2/methanol and Fc-LS/methanol system. The amino acid linkages contribute to improved charge-transport properties. This suggests that the former is a favorable system for electron transport. Finally, our study demonstrated that the combination of MD and QM represents an effective approach to investigate conductive-gel systems.