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Kinetic Versus Thermodynamic Orientational Preferences for a Series of Isomorphic Molecular Semiconductors.

ABSTRACT: Due to the anisotropic nature of charge transport through most organic semiconductors, the orientation of the conjugated backbone is of great relevance because it may affect final device properties. Herein, we present a set of four nearly isostructural molecular organic semiconducting materials whose orientation changes drastically with a two-atom change in the conjugated framework. We investigate the X-ray diffraction patterns of these materials in the thin film, both as-deposited from solution and following melt-annealing. Following melt-annealing of the films, crystallites of all four materials orient edge-on with respect to the substrate, which indicates that this orientation is thermodynamically preferred. We can infer that the initial face-on orientation of some of the materials is due to kinetic trapping during the spin-coating process. Previous observations from the literature suggest that the edge-on orientation is the thermodynamically preferable state for many organic semiconducting materials. However, a cohesive explanation for this phenomenon remains elusive.

SUBMITTER: Seifrid MT

PROVIDER: S-EPMC6645468 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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Kinetic Versus Thermodynamic Orientational Preferences for a Series of Isomorphic Molecular Semiconductors.

Seifrid Martin T MT Oosterhout Stefan D SD Toney Michael F MF Bazan Guillermo C GC

ACS omega 20180830 8

Due to the anisotropic nature of charge transport through most organic semiconductors, the orientation of the conjugated backbone is of great relevance because it may affect final device properties. Herein, we present a set of four nearly isostructural molecular organic semiconducting materials whose orientation changes drastically with a two-atom change in the conjugated framework. We investigate the X-ray diffraction patterns of these materials in the thin film, both as-deposited from solution ...[more]

PMID: 31459148

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Project description:BACKGROUND:Molecular phenomena driving pathological aggregation in neurodegenerative diseases are not completely understood yet. Peculiar is the case of Spinocerebellar Ataxia 3 (SCA3) where the conformational properties of the AT-3 N-terminal region, also called Josephin Domain (JD), play a key role in the first step of aggregation, having the JD an amyloidogenic propensity itself. For this reason, unraveling the intimate relationship between JD structural features and aggregation tendency may lead to a step forward in understanding the pathology and rationally design a cure. In this connection, computational modeling has demonstrated to be helpful in exploring the protein molecular dynamics and mechanism of action. RESULTS:Conformational dynamics of the JD is here finely investigated by replica exchange molecular dynamics simulations able to sample the microsecond time scale and to provide both a thermodynamic and kinetic description of the protein conformational changes. Accessible structural conformations of the JD have been identified in: open, intermediate and closed like arrangement. Data indicated the closed JD arrangement as the most likely protein arrangement. The protein transition from closed toward intermediate/open states was characterized by a rate constant higher than 700 ns. This result also explains the inability of classical molecular dynamics to explore transitions from closed to open JD configuration on a time scale of hundreds of nanoseconds. CONCLUSION:This work provides the first kinetic estimation of the JD transition pathway from open-like to closed-like arrangement and vice-versa, indicating the closed-like arrangement as the most likely configuration for a JD in water environment. More widely, the importance of our results is also underscored considering that the ability to provide a kinetic description of the protein conformational changes is a scientific challenge for both experimental and theoretical approaches to date. REVIEWERS:This article was reviewed by Oliviero Carugo, Bojan Zagrovic.

Dataset Information

Kinetic Versus Thermodynamic Orientational Preferences for a Series of Isomorphic Molecular Semiconductors.

Publications

Kinetic Versus Thermodynamic Orientational Preferences for a Series of Isomorphic Molecular Semiconductors.

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