的拼图 (V) 酸扭曲:晶体与计算的观点
Anna A Sinelshchikova1,2, Egor V Gorshkov2,3,4, Filipp M Kolomeychuk2
1BCMaterials, Basque Center for Materials, Applications and Nanostructures, UPV/EHU Science Park, 48940 Leioa, Spain.
对比物质显著影响 (V) 类结构,导致离子依赖的宏循环扭曲. 使用化物实现了以前未见的平面结构,挑战了关于中央原子影响的先前假设.
科学领域:
- 无机化学 无机化学 有机化学
- 超分子化学 超分子化学
- 材料科学 材料科学 材料科学
背景情况:
- (V) 氨基酸通常表现出扭曲的宏循环,通常归因于中央原子的大小.
- 在调节这些P(V) 复合体的几何学方面, counterions 的作用在很大程度上被忽视了.
研究的目的:
- 调查各种对比物质对 (V) 氨酸的宏循环扭曲的影响.
- 探索促使平面P(V) 类结构形成的因素.
主要方法:
- 单晶X射线衍射 (XRD) 研究对一系列具有不同 counterions (化物,三酸,形式,三酸,tosilate,tetraphenylborate) 的P(V) 复合物进行了研究.
- 量子化学建模被用来分析气相几何和P(V) 离子的形状偏好.
主要成果:
- 观察到离子依赖的宏循环扭曲,其几何从高度扭曲 (四乙) 到近平面 (化物) 之间.
- 一个平面的P(V) 类结构,以前没有观察到,成功合成和表征.
- 量子化学计算确定了轴性 methoxy 组在phthalocyanine 环平面性上的反periplanar 构造的稳定作用.
结论:
- 与中心原子的属性一起,对比标识是控制P(V) 氨酸的宏循环扭曲的关键因素.
- 观察到的平面结构突出显示了P(V) 类体的新结构可能性.
- 晶体包装力可以影响固态中观察到的几何形状,可能会覆盖内在的形状偏好.
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