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Theoretical Modeling of the Surface-Guided Self-Assembly of Functional Molecules.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-02-03 , DOI: 10.1002/cphc.201901105
Damian Nieckarz 1 , Paweł Szabelski 1
Affiliation  

Directing the self‐assembly of organic building blocks with 2D templates has been a promising method to create molecular superstructures having unique physicochemical properties. In this work the on‐surface self‐assembly of simple ditopic functional molecules confined inside periodic nanotemplates was modeled by means of the lattice Monte Carlo simulation method. Two types of confinement, that is honeycomb porous networks and parallel grooves of controlled diameter and width were used in the calculations. Additionally, the effect of (pro)chirality of the adsorbing molecules on the outcome of the templated self‐assembly was examined. To that end, enantiopure and racemic assemblies were studied and the resulting structures were identified and classified. The obtained findings demonstrated that suitable tuning of the structural parameters of the templates enables directing the self‐assembly towards linear and cyclic aggregates with controlled size. Moreover, chiral resolution of the molecular conformers using honeycomb networks with adjusted pore size was found possible. Our theoretical predictions can be helpful in designing structured surfaces to direct self‐assembly and polymerization of organic functional building blocks.

中文翻译:

功能分子的表面引导自组装的理论建模。

用2D模板指导有机构件的自组装是创建具有独特理化性质的分子超结构的一种有前途的方法。在这项工作中,利用格子蒙特卡罗模拟方法对局限于周期性纳米模板内的简单对位功能分子的表面自组装进行了建模。计算中使用了两种类型的限制,即蜂窝状多孔网络和直径和宽度受控的平行凹槽。另外,还研究了吸附分子的(手性)对模板化自组装结果的影响。为此,对映体和外消旋体进行了研究,并对得到的结构进行了鉴定和分类。获得的发现表明,对模板的结构参数进行适当的调整可以将自组装导向具有受控大小的线性和环状聚集体。此外,发现使用具有可调孔径的蜂窝网络的分子构象异构体的手性拆分是可能的。我们的理论预测有助于设计结构化表面,以指导有机功能构件的自组装和聚合。
更新日期:2020-02-03
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