皮里丁衍生物的升华:双组分晶体选的基本方面和应用
Voronin A P1, Simonova O R1, Volkova T V1
1G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo, 153045, Russian Federation. glp@isc-ras.ru.
Physical chemistry chemical physics : PCCP
|August 16, 2024
概括
这项研究测量了五种含比里丁的化合物的升华特性. 2-(1H-imidazol-2-yl) pyridine显示了最高的升华度,这对晶体工程和虚拟选有影响.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 化学热力学化学热力学
背景情况:
- 升华是一种影响材料行为和晶体形成的关键性质.
- 了解升华热力学对于设计新材料和预测其性能至关重要.
- 异环化合物,特别是那些含有皮里丁碎片的化合物,在制药和材料科学中很重要.
研究的目的:
- 测量和蒸汽压力,并确定五种含有皮里丁的异环化合物的升华热力学参数.
- 为了研究分子结构,替代和结对升华的影响.
- 建立化参数和点之间的关系,并评估用于预测这些属性的计算方法.
主要方法:
- 使用透气 (惰性气体流) 方法来测量和蒸汽压力.
- 从蒸汽压力数据计算出标准的摩尔热量,值和Gibbs升华能量.
- 进行了对计算方案进行比较分析,以估计升华和吉布斯自由能量.
主要成果:
- 成功测量了2-aminopyridine,3-aminopyridine,4-aminopyridine,3-hydroxypyridine和2-(1H-imidazol-2-yl) pyridine的和蒸汽压力.
- 2-(1H-imidazol-2-yl) 皮里丁表现出最高的标准摩尔度升华度 (ΔH298sub).
- 在基布斯升华能量 (ΔG298sub) 和化温度 (Tfus) 之间,以及在 ΔH298sub 和 ΔG298sub.之间建立了可靠的相关性.
结论:
- 升华热力学受到替代模式和晶格中的分子间结的显著影响.
- 获得的热力学数据可用于评估共结晶热力学函数和替代的虚拟选.
- 这项研究为二衍生物提供了宝贵的热力学数据,有助于设计和预测晶体材料的特性.
更多相关视频
14:11Synthesis of pH Dependent Pyrazole, Imidazole, and Isoindolone Dipyrrinone Fluorophores using a Claisen-Schmidt Condensation Approach
Published on: June 10, 2021
6.1K
10:42Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
10.7K
相关概念视频
01:03Sublimation
731
Sublimation is the direct transformation of a solid to a gaseous state. For instance, at standard pressure and room temperature, solid carbon dioxide sublimes to gaseous carbon dioxide. The phase diagram depicts the conditions required for sublimation. This process occurs at the solid-gas phase boundary and is not observed above the triple point of the substance. The reverse of sublimation is called deposition, where a gaseous substance condenses directly into a solid. Sublimation and...
731
01:25Basicity of Heterocyclic Aromatic Amines
5.8K
Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
5.8K
01:11Nucleophilic Aromatic Substitution: Elimination–Addition
4.0K
Simple aryl halides do not react with nucleophiles. However, nucleophilic aromatic substitutions can be forced under certain conditions, such as high temperatures or strong bases. The mechanism of substitution under such conditions involves the highly unstable and reactive benzyne intermediate. Benzyne contains equivalent carbon centers at both ends of the triple bond, each of which is equally susceptible to nucleophilic attack. This 50–50 distribution of products is...
4.0K