高折射率UiO-66框架衍生物的开发通过合物化
Marvin Treger1,2, Adrian Hannebauer1, Peter Behrens1,2
1Institute of Inorganic Chemistry, Leibniz University Hannover, Hannover, 30167, Germany. andreas.schneider@acb.uni-hannover.de.
Physical chemistry chemical physics : PCCP
|May 26, 2023
概括
研究人员探索了化金属有机框架 (MOF),如UiO-66用于光学应用. 连接器的功能化允许对电子和光学性能进行调整,证明了MOF对定制材料的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算化学的计算化学
背景情况:
- UiO-66是一种高度稳定的基于的金属有机框架 (MOF).
- MOF为先进的应用提供可调节的电子和光学特性.
- 1,4-二甲酸 (bdc) 连接器的功能化是修改属性的关键策略.
研究的目的:
- 为了研究化对UiO-66特性的影响.
- 介绍和描述一种新的二氧化UiO-66 (UiO-66-I2) 模拟物.
- 通过计算预测和实验验证化UiO-66 MOFs的电子和光学特性.
主要方法:
- 合成和UiO-66-I2.2的实验性表征.
- 密度函数理论 (DFT) 计算用于结构松.
- HSE06混合功能用于电子结构和光学属性计算.
- 紫外线-Vis光谱用于频段间隙能量验证.
主要成果:
- 成功合成和描述了小说UIO-66-I2 MOF.
- DFT计算为化UiO-66.6提供了准确的电子结构和光学特性.
- 计算的带隙能量与实验性UV-Vis测量有很好的相关性.
- 折射率分散曲线证实了光学属性的可调性.
结论:
- 连接器功能化,特别是化,有效地定制UiO-66 MOFs的光学特性.
- 新型UiO-66-I2显示了光学应用的潜力.
- 计算方法,特别是使用HSE06的DFT,可靠地预测MOF光学行为.
相关概念视频
01:14Electrophilic 1,2- and 1,4-Addition of X2 to 1,3-Butadiene
2.6K
Electrophilic addition of halogens to alkenes proceeds via a cyclic halonium ion to form a 1,2-dihalide or a vicinal dihalide.
2.6K
01:13Electrophilic Aromatic Substitution: Fluorination and Iodination of Benzene
6.2K
Bromination and chlorination of aromatic rings by electrophilic aromatic substitution reactions are easily achieved, but fluorination and iodination are difficult to achieve. Fluorine is so reactive that its reaction with benzene is difficult to control, resulting in poor yields of monofluoroaromatic products. To address this, Selectfluor reagent is used as a fluorine source in which a fluorine atom is bonded to a positively charged nitrogen.
6.2K
02:45Alkyl Halides
17.0K
Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
17.0K
00:51Base-Promoted α-Halogenation of Aldehydes and Ketones
3.6K
α-Halogenation of aldehydes and ketones is a reaction involving the substitution of α hydrogens with halogens in the presence of a base. The reaction begins with the abstraction of α hydrogen by the base to produce a nucleophilic enolate ion. This intermediate undergoes a subsequent nucleophilic substitution with the halogen to produce a monohalogenated carbonyl compound. If the starting substrate has more than one α hydrogen, it is difficult to stop the reaction...
3.6K
02:44Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide
10.4K
Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.
10.4K
02:38Electrophilic Addition to Alkynes: Halogenation
8.3K
Introduction
Halogenation is another class of electrophilic addition reactions where a halogen molecule gets added across a π bond. In alkynes, the presence of two π bonds allows for the addition of two equivalents of halogens (bromine or chlorine). The addition of the first halogen molecule forms a trans-dihaloalkene as the major product and the cis isomer as the minor product. Subsequent addition of the second equivalent yields the tetrahalide.
Halogenation is another class of electrophilic addition reactions where a halogen molecule gets added across a π bond. In alkynes, the presence of two π bonds allows for the addition of two equivalents of halogens (bromine or chlorine). The addition of the first halogen molecule forms a trans-dihaloalkene as the major product and the cis isomer as the minor product. Subsequent addition of the second equivalent yields the tetrahalide.
8.3K