Self-assembly of an oligo(<i>p</i>-phenylenevinylene)-based molecule on an HOPG surface: insights from multi-scale simulation and STM observation

Qin, Yuan; Yang, Yingying; Yao, Man; Xue, Xiaowan; Wang, Xudong; Huang, Hao; Chen, Ting; Wang, Dong; Li, Wan

doi:10.1039/c8ra05477k

Cited by 3 publications

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“…In general, scientific issues in molecular self-assembly research mainly focus on the bonding regularity, strength, directivity, forming condition and intermolecular interaction, and so forth. Theoretical calculations can explore the interaction mechanism of functional groups at an atomic scale − and discuss the mechanism of structural transformation after the addition of the guest from the perspectives of thermodynamics and kinetics . Most previous theoretical calculations were devoted to explain why the specific chiral structure can be stable; however, the mechanisms of structural rearrangement after the addition of the guest and the influence of different alkyl chain lengths on the chiral regulation need to be discussed in depth.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Simulation of Structural Transformation and Chirality Switch in Host–Guest Self-Assembly

et al. 2019

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With the aim of investigating the guest-induced structural transformation and chirality switch of host–guest self-assembly at the liquid/solid interface, the molecular self-assembly configurations of 5-(benzyloxy)-isophthalic acid derivative (host) and coronene (guest) were studied at the interface of (S)-2-nonanol/highly oriented pyrolytic graphite by modeling and simulation. The molecular models were established based on scanning tunneling microscopy images. Molecular mechanics and molecular dynamics calculations were performed to calculate the adsorption energy, characteristic hydrogen-bonding parameters, surface density, host–guest interaction, and the structural evolution. It is observed that the structure undergoes a guest-induced responsive rearrangement from a honeycomb into a starfish structure, and the chirality is switchable after the addition of the guest. Furthermore, it is found that the underlying mechanisms of structure transformation and chirality switch are attributed to the roles of energy, size matching, and steric hindrance effect. This work can be utilized for the analogous host–guest self-assembly research and rational design of the host–guest system which can switch chirality.

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Section: Introductionmentioning

confidence: 99%

Theoretical Simulation of Structural Transformation and Chirality Switch in Host–Guest Self-Assembly

et al. 2019

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The investigation of the dipole-dipole action direction and molecular space configuration effect during the dipole–dipole induced azobenzene supramolecular self-assembly

Sun

Guang

et al. 2019

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Theoretical study of the substrate and molecular density effects on molecular self-assembly

et al. 2019

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Self-assembly of an oligo(p-phenylenevinylene)-based molecule on an HOPG surface: insights from multi-scale simulation and STM observation

Abstract: DFT and MD simulations together with STM investigation were perfomed to study the weak interactions and structural stability of an oligo(p-phenylenevinylene)-based molecule on highly oriented pyrolytic graphite surface at different temperatures.

Cited by 3 publications

References 43 publications

Theoretical Simulation of Structural Transformation and Chirality Switch in Host–Guest Self-Assembly

Theoretical Simulation of Structural Transformation and Chirality Switch in Host–Guest Self-Assembly

The investigation of the dipole-dipole action direction and molecular space configuration effect during the dipole–dipole induced azobenzene supramolecular self-assembly

Theoretical study of the substrate and molecular density effects on molecular self-assembly

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