Mechanically Flexible Crystals of Benzene Derivatives with Halogen or Methyl Groups
Mechanically Flexible Crystals of Benzene Derivatives with Halogen or Methyl Groups
复制标题
具有卤素或甲基的苯衍生物的机械柔性晶体
DOI：
10.1021/acs.cgd.2c01394
复制
发表时间：
2023
影响因子：
3.8
通讯作者：
Masayuki Takeuchi
中科院分区：
文献类型：
--
作者：
Hayato Anetai;Yoshitaka Matsushita;Takahito Ohmura;Masayuki Takeuchi
分子晶体的形变及其力学性质是材料科学研究的热点。本文制备了含溴、碘和甲基取代基的简单苯衍生物的单晶，通过单晶结构分析、纳米压痕测试和密度泛函理论（DFT）计算研究了取代基对晶体柔性的影响。苯衍生物的晶体可分为三种类型：在一个方向上弯曲的晶体、在两个方向上弯曲的晶体和不弯曲的晶体，这取决于卤素和甲基的成员。此外，DFT计算还揭示了可弯曲晶体的各向同性和各向异性力学性质。
The deformation of molecular crystals and their mechanical properties are of interest in materials science. Herein, the single crystals of simple benzene derivatives with bromo, iodo, and methyl substituents were prepared, and we examined the effect of the substituents on the flexibility of crystals by single-crystal structural analysis, nanoindentation test, and density functional theory (DFT) calculation. The crystals of benzene derivatives can be classified into three types: crystals that bend in one direction, crystals that bend in two directions, and crystals that do not bend, depending on the member of the halogen and methyl groups. In addition, DFT calculation also revealed the isotropic and anisotropic mechanical properties of bendable crystals.