Intralayer Molecular Packing Coefficient as One Packing Characteristic of Planar Layer-Stacked Crystals and Its Dominators

IF 3.2 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Shitai Guo, Weihua Zhu and Chaoyang Zhang*, 
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Abstract

Planar layer-stacking, as a special stacking mode, is attracting much attention in the fields of some molecular solid materials. In the present work, we propose a special index, the intralayer molecular packing coefficient (ILMPC), as the ratio of the sum of sectional areas of all molecules on a layer to that of the layer, to deepen the understanding of the planar layer-stacking. Besides, methods for calculating the sectional area (Sm,s) and perimeter (Cm,s) of a planar molecule along its plane are proposed to describe molecular size to account for its compact on describing ILMPC by intralayer intermolecular interactions (ΔEintralayer). Regarding 65 planar layer-stacking, it shows a certain correlation of ILMPC with ΔEintralayer/Cm,s (R2 = 0.30) or ΔEintralayer/Sm,s (R2 = 0.23) and a significantly linear one of packing coefficient with ILMPC/dinterlayer (R2 = 0.86) in which dinterlayer represents the interlayer distance. Hopefully, the ILMPC will be an effective geometric descriptor of intralayer molecular compactness and contribute to a deeper understanding of planar layer-stacking.

Abstract Image

层内分子堆积系数作为平面层叠晶体的一种堆积特性及其影响因素
平面层叠作为一种特殊的层叠方式,在一些分子固体材料领域受到了广泛的关注。在本工作中,我们提出了一个特殊的指标,即层内分子堆积系数(ILMPC),作为一层上所有分子的截面积总和与层的截面积之比,以加深对平面层堆积的理解。此外,还提出了计算平面分子沿其平面的截面积(Sm,s)和周长(Cm,s)的方法来描述分子大小,以解释其通过层内分子间相互作用描述ILMPC的紧凑性(ΔEintralayer)。在65层平面叠层中,ILMPC与ΔEintralayer/Cm,s (R2 = 0.30)或ΔEintralayer/Sm,s (R2 = 0.23)有一定的相关性,填充系数与ILMPC/dinterlayer (R2 = 0.86)呈显著的线性关系,其中dinterlayer代表层间距离。希望,ILMPC将成为层内分子紧密度的有效几何描述符,并有助于更深入地理解平面层堆叠。
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来源期刊
Crystal Growth & Design
Crystal Growth & Design 化学-材料科学:综合
CiteScore
6.30
自引率
10.50%
发文量
650
审稿时长
1.9 months
期刊介绍: The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.
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