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Mechanically Flexible Crystals of Benzene Derivatives with Halogen or Methyl Groups
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2023-05-12 , DOI: 10.1021/acs.cgd.2c01394 Hayato Anetai 1 , Yoshitaka Matsushita 2 , Takahito Ohmura 3 , Masayuki Takeuchi 4
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2023-05-12 , DOI: 10.1021/acs.cgd.2c01394 Hayato Anetai 1 , Yoshitaka Matsushita 2 , Takahito Ohmura 3 , Masayuki Takeuchi 4
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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.
中文翻译：
具有卤素或甲基的苯衍生物的机械柔性晶体
分子晶体的变形及其机械性能在材料科学中很重要。在此，制备了具有溴、碘和甲基取代基的简单苯衍生物的单晶，并通过单晶结构分析、纳米压痕测试和密度泛函理论 (DFT) 研究了取代基对晶体柔韧性的影响。计算。苯衍生物的晶体可分为三种类型：向一个方向弯曲的晶体、向两个方向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能。
更新日期：2023-05-12
中文翻译：
具有卤素或甲基的苯衍生物的机械柔性晶体
分子晶体的变形及其机械性能在材料科学中很重要。在此，制备了具有溴、碘和甲基取代基的简单苯衍生物的单晶，并通过单晶结构分析、纳米压痕测试和密度泛函理论 (DFT) 研究了取代基对晶体柔韧性的影响。计算。苯衍生物的晶体可分为三种类型：向一个方向弯曲的晶体、向两个方向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能。
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