理解杂化有机碘化铅化合物的组成-结构关系：有机阳离子二级结构的影响,The Journal of Physical Chemistry C

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理解杂化有机碘化铅化合物的组成-结构关系：有机阳离子二级结构的影响
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-05-01 , DOI: 10.1021/acs.jpcc.3c01260
Ruichen Wan ₁ , Ruiyang Lyu ₁ , Curtis E. Moore ₁ , Yiying Wu ₁

Affiliation

在低维杂化有机卤化铅化合物 (HOLHC) 的研究中，了解其组成-结构关系对于控制其光学、光电、自旋电子和铁电特性非常重要。先验知识通常考虑有机阳离子的一级结构来预测 HOLHC 的维数。然而，随着非共价相互作用（尤其是氢键）的存在，结构导向的有机阳离子可能形成二级结构，当阳离子堆积在晶体结构内时，二级结构会改变它们的形状和空间位阻。据我们所知，尚未系统地研究有机阳离子二级结构的作用。在此处，我们报告了对氢键引起的铵离子二级结构影响的系统研究。我们使用一系列烷氧基铵作为模型体系来研究NH···O氢键如何诱导有机阳离子折叠成环状结构。折叠增加了 NH 周围的空间位阻₃₊端从而降低杂化有机铅碘化物的维数^。通过改变烷氧基和铵基之间的连接长度，我们确定七元环形成最强的分子内氢键。更有趣的是，折叠的二级结构成为手性的，这为创造破坏对称性的手性材料提供了一种新方法。

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Toward Understanding the Composition–Structure Relationship of Hybrid Organic Lead Iodide Compounds: Impact from Secondary Structures of Organic Cations

In studies of low-dimensional hybrid organic lead halide compounds (HOLHCs), understanding the composition–structure relationship is important for controlling their optical, optoelectronic, spintronic, and ferroelectric properties. Prior knowledge usually considers the primary structure of organic cations to predict the dimensionality of the HOLHCs. However, with the existence of noncovalent interactions (especially hydrogen bonding), the structure-directing organic cations may form secondary structures, which change their shape and steric hindrance when the cations are packed inside the crystal structure. To the best of our knowledge, the role of secondary structures of organic cations has not been systematically investigated yet. Herein, we report a systematic investigation of the influence from the secondary structure of ammonium ions induced by hydrogen bonding. We use a series of alkoxy-ammoniums as the model system to investigate how the NH···O hydrogen bonding induces the folding of the organic cations into ring structures. The folding increases the steric hindrance around the NH₃⁺ end and thus reduces the dimensionality of the hybrid organic lead iodide compounds. By changing the linker length between alkoxy and ammonium groups, we have determined that the seven-member ring forms the strongest intramolecular hydrogen bonding. More intriguingly, the folded secondary structures become chiral, which provides a new approach for creating symmetry-breaking chiral materials.

更新日期：2023-05-01

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