Estimation of electron transfer properties of ferrocenyl-dicholesteryl-peptide in liquid and gel

Chuang, Po-Hsiang; Gu, Qirui; Tseng, Yu-Chung; Chen, Cheng-Lung

doi:10.1016/j.jcis.2013.11.055

Cited by 8 publications

(9 citation statements)

References 43 publications

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“…This may be due to hydrogen bonding and the ordered arrangement between ferrocenepeptide dimers. The calculated transfer integral indicates that the intermolecular distance of ferrocene units and the hydrogen bonding between peptide units contribute more significantly to the t el values [18,30,31]. In particular, the average t el value of the ferrocene-peptide dimers was found to be approximately five times that of the ferrocene dimers.…”

Section: Electron Transfer Properties Of Fc-ls Gelatorsmentioning

confidence: 89%

“…As shown in our previous study [18], simulation with the GCS method provides a suitable approach to study gel formation. Figure 2 shows snapshots of the Fc-LS molecules at the end of the compression run in methanol and 1-pentanol solution; for the sake of clarity, only the Fc-LS molecules are shown.…”

Section: Conformational Properties Of Fc-ls Gelators In Solutionsmentioning

confidence: 94%

“…The force field used was the UNIVERSAL force field (UFF) [21], which has the necessary parameters for all atoms in the periodic table. The Fc-LS/solvent system was built according to a procedure proposed in our previous study and briefly described here [18]. Fc-LS and solvent molecules (methanol or 1-pentanol) were randomly placed in a large simulation cell with periodic boundary condition.…”

Section: Experimental Simulationmentioning

confidence: 99%

“…The reorganization of the electronic energy levels can be calculated for the electron transfer integral (t el ) [30,27]. In the examined systems, the distance and the order parameter (S) of ferrocene units are the major factors that determine the charge transport properties [18]. Based on the MD trajectories, all pairs of Fc-LS molecules with center-center distance smaller than 15 Å were taken into account.…”

Section: Electron Transfer Properties Of Fc-ls Gelatorsmentioning

confidence: 99%

“…The different phenomenon is observed in different solutions. In previous works [18], we developed new methods to investigate the gel systems. In the present work, a similar approach was employed to study the Fc-LS gelator in methanol and in 1-pentanol.…”

Section: Introductionmentioning

confidence: 99%

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Phase behavior and electron transfer properties of ferrocenyl cholesteryl N-formanidoformamide gelator: a computational study

Chuang

Tseng

et al. 2015

Colloid Polym Sci

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Molecular dynamics (MD) simulations were carried out to investigate the conformations of a ferrocenyl cholesteryl N-formanidoformamide (Fc-LS) gelator in methanol and 1-pentanol. Our results showed that Fc-LS molecules form a gel in 1-pentanol, but not in methanol. In the Fc-LS/ methanol system, Fc-LS molecules aggregated into clusters stabilized by intermolecular hydrogen bonds. In the Fc-LS/ 1-pentanol system, the Fc-LS molecules dispersed uniformly in the solvent; in addition, the solvent molecules gathered around the Fc-LS molecules. Calculation of diffusion coefficients showed that the Fc-LS/1-pentanol system behaves like a gel over a wide range of temperatures, while the Fc-LS/ methanol system behaves more like a liquid. Charge-transfer properties of the 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-LS/1-pentanol system are larger than those of the Fc-LS/methanol system. 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.

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Section: Electron Transfer Properties Of Fc-ls Gelatorsmentioning

confidence: 89%

Section: Conformational Properties Of Fc-ls Gelators In Solutionsmentioning

confidence: 94%

Section: Experimental Simulationmentioning

confidence: 99%

Section: Electron Transfer Properties Of Fc-ls Gelatorsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phase behavior and electron transfer properties of ferrocenyl cholesteryl N-formanidoformamide gelator: a computational study

Chuang

Tseng

et al. 2015

Colloid Polym Sci

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Computer simulation to investigate magnetic and wave‐absorbing characteristics of iron nanoparticles

Liu

Tai

et al. 2019

J Chinese Chemical Soc

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Computer simulations were carried out to investigate the magnetic and waveabsorbing characteristics of iron nanoparticles. The magnetic properties were found to depend on the shape, aggregation, and array of the nanoparticles. Nanoparticle systems were simulated using a molecular dynamics (MD) method, and the resulting configurations were used to compute the magnetic properties of the systems. In this work, microdot magnetic dipoles were assumed to localize on the iron atoms of nanoparticles. The dynamics of these magnetic dipoles under an external magnetic field were simulated by solving the Landau-Lifshitz-Gilbert equation numerically. The energy loss of a system under an external magnetic field was computed from the hysteresis curve and was correlated with the wave-absorbing characteristic of the system. The findings suggested that the disk-shaped iron particles had a greater hysteresis loss energy than the ball-shaped iron particles. It was also found that the aggregation of nanoparticles apparently reduced the waveabsorbing characteristic of the system. All the outcomes were in good agreement with the experimental measurements.

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Computer simulation for the study of the liquid chromatographic separation of explosive molecules

Liu

Kuo

Liu

et al. 2018

Journal of Molecular Graphics and Modelling

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Estimation of electron transfer properties of ferrocenyl-dicholesteryl-peptide in liquid and gel

Cited by 8 publications

References 43 publications

Phase behavior and electron transfer properties of ferrocenyl cholesteryl N-formanidoformamide gelator: a computational study

Phase behavior and electron transfer properties of ferrocenyl cholesteryl N-formanidoformamide gelator: a computational study

Computer simulation to investigate magnetic and wave‐absorbing characteristics of iron nanoparticles

Computer simulation for the study of the liquid chromatographic separation of explosive molecules

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