设计高性能无机有机混合非线性光学材料使用超素Al13和二化物
Na Hou1, Yan Yan1, Ting-Ting Liu1
1Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education & School of Chemistry and Materials Science of Shanxi Normal University, Taiyuan 030032, China.
The journal of physical chemistry. A
|April 12, 2024
概括
新型无机有机混合复合体显示出作为红外非线性光学材料的前景. 理论研究揭示了强大的结合,电荷转移和显著的极化性,表明了先进光学应用的潜力.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 纳米技术纳米技术
背景情况:
- 电子接受器材料对于各种电子应用至关重要.
- 集群和合二化物是新材料设计的关键组成部分.
- 了解电荷转移和电子特性对于开发新的功能材料至关重要.
研究的目的:
- 从理论上设计和研究新的无机有机混合复合物.
- 探索 Al13-X 复合物的结合能,电荷转移特性和光学特性.
- 评估这些复合体作为红外非线性光学 (NLO) 材料的潜力.
主要方法:
- 密度函数理论 (DFT) 用于结构和电子属性计算.
- 时间依赖的DFT (TD-DFT) 用于分析电子转换和光学特性.
- 对结合能量的分析,电荷转移,极化性和吸收谱的分析.
主要成果:
- 高的结合能表明稳定的Al13-二化复合物.
- 电荷转移发生在从集群到二化物部分.
- 观察到显著的平均极化性 (α0) 和第一个超极化性 (β0).
- 综合体在1000-5000纳米范围内表现出极好的红外透明度.
结论:
- 设计的无机有机混合综合体具有高稳定性和理想的电子特性.
- 这些复合体显示出潜在的新型非线性光学分子用于红外应用.
- 理论发现支持对这些材料进行进一步的实验研究.
相关概念视频
Diazonium Group Substitution with Halogens and Cyanide: Sandmeyer and Schiemann Reactions
1.9K
Arenediazonium substitution reactions occur when the diazonium group is substituted by various functional groups such as halides, hydroxyl, nitrile, etc. For instance, arenediazonium salts react with copper(I) salts of chloride, bromide, or cyanide to form corresponding aryl chlorides, bromides, and nitriles. These reactions are named Sandmeyer reactions. Although the mechanism of this reaction is complicated, as illustrated in Figure 1, they are believed to progress via an aryl copper...
1.9K
Alkyl Halides
16.5K
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...
16.5K
Hybridization of Atomic Orbitals II
32.2K
sp3d and sp3d 2 Hybridization
32.2K
ortho–para-Directing Deactivators: Halogens
5.5K
Halogens are ortho–para directors. They are more electronegative than carbon. Therefore, as ring substituents, they can withdraw electrons through the inductive effect and deactivate the aromatic ring towards electrophilic substitution. Halogens also have an electron-donating resonance effect on the ring, which influences the orientation of the incoming electrophile. If an electrophile attacks at the ortho or the para position, the halogen donates electrons and stabilizes the intermediate...
5.5K
Halogenation of Alkenes
15.6K
Halogenation is the addition of chlorine or bromine across the double bond in an alkene to yield a vicinal dihalide. The reaction occurs in the presence of inert and non-nucleophilic solvents, such as methylene chloride, chloroform, or carbon tetrachloride.
Consider the bromination of cyclopentene. Molecular bromine is polarized in the proximity of the π electrons of cyclopentene. An electrophilic bromine atom adds across the double bond, forming a cyclic bromonium ion intermediate.
Consider the bromination of cyclopentene. Molecular bromine is polarized in the proximity of the π electrons of cyclopentene. An electrophilic bromine atom adds across the double bond, forming a cyclic bromonium ion intermediate.
15.6K
Electrophilic Addition to Alkynes: Halogenation
8.2K
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.
8.2K


