碳酸盐的结构和振动性质间接成分层双氧化:一项联合计算和实验研究
Vishal K Porwal1, Erwan André2, Antoine Carof1
1Laboratoire de Physique et Chimie Théoriques UMR 7019, Université de Lorraine and CNRS, F-54000 Nancy, France.
Molecules (Basel, Switzerland)
|April 27, 2024
概括
层状双氧化物 (LDHs) 间接有机离子显示出不同的吸水行为. 了解离子与无机层的相互作用是调整混合LDH特性的关键.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术 纳米技术
- 化学 化学 化学
背景情况:
- 层状双氧化物 (LDHs) 是多用途的类似粘土的材料,在生物材料,制药,催化和光催化中具有应用.
- 混合LDH在无机层之间结合有机物种,允许通过结构理解进行属性调整.
- 膜间结构,特别是吸水和胀,对于控制LDH特性至关重要.
研究的目的:
- 为了研究混合LDH中不同碳酸盐离子间隙的结构-性质关系.
- 为了合理化LDHs与不同含水量下的糖酸盐,酸盐和谷氨酸离子的行为.
- 了解阴离子与宿主相互作用对水吸附和膜间胀的影响.
主要方法:
- 结合实验技术与计算模拟.
- 研究的LDH具有一般结构[Mg4Al2(OH) [12]A2-·XH2O,其中A2-代表糖酸盐,酸盐或谷氨酸.
- 分析了碳酸盐波段的水吸附异温和红外光谱.
主要成果:
- 观察到不同的水吸附异热体形状和不同离子的红外波段演变.
- 由于在限制下结构空间重组,发现了阿斯巴酸盐和谷氨酸酸的类似行为.
- 突出显示了酸盐的显著不同行为,这归因于与无机层的独特相互作用机制.
结论:
- 介质离子与无机LDH层之间的相互作用机制决定了水的吸收和膜间胀.
- 混合LDH表现出基于特定的有机离子及其与宿主结构的相互作用的调节性质.
- 本研究提供了针对特定应用的混合LDH合理化和设计的见解.
更多相关视频
07:20Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
3.6K
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
5.7K
相关概念视频
01:31Physical Properties of Carboxylic Acids
4.9K
Carboxylic acids with lower molecular weight exhibit a sharp and unpleasant odor. They also have higher boiling and melting points than analogous compounds, such as aldehydes, ketones, and alcohols.
4.9K
01:28Structures of Carboxylic Acid Derivatives
2.6K
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.6K
01:19Physical Properties of Carboxylic Acid Derivatives
2.6K
Intermolecular forces dictate several physical properties such as boiling points, melting points, solubilities, and so forth. They are classified into four types: ionic forces, hydrogen bonds, dipole–dipole forces, and dispersion forces. Ionic forces are the strongest, while dispersion forces are the weakest.
Among the carboxylic acid derivatives, the boiling points of acid chlorides and esters are very similar and are the lowest in the series. Acid anhydrides have slightly higher boiling...
Among the carboxylic acid derivatives, the boiling points of acid chlorides and esters are very similar and are the lowest in the series. Acid anhydrides have slightly higher boiling...
2.6K
01:01Acid Halides to Carboxylic Acids: Hydrolysis
2.6K
Hydrolysis of acid halides is a nucleophilic acyl substitution reaction in which acid halides react with water to give carboxylic acids. The reaction occurs readily and does not require acid or a base catalyst.
As shown below, the mechanism involves a nucleophilic attack by water at the carbonyl carbon to form a tetrahedral intermediate. This is followed by the reformation of the carbon–oxygen π bond along with the departure of a halide ion. A final proton transfer step yields carboxylic...
As shown below, the mechanism involves a nucleophilic attack by water at the carbonyl carbon to form a tetrahedral intermediate. This is followed by the reformation of the carbon–oxygen π bond along with the departure of a halide ion. A final proton transfer step yields carboxylic...
2.6K
01:26Spectroscopy of Carboxylic Acid Derivatives
2.3K
Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
2.3K
02:42Ionic Crystal Structures
14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K