连续拓过渡和带隙调节在以乙烯联 π-合聚合物中通过机械应变
Rameswar Bhattacharjee1, Miklos Kertesz1
1Department of Chemistry, Georgetown University, Washington, District of Columbia 20057, United States.
概括
将纵向应变应用于合聚合物会诱导连续的芳香到化物相位过渡. 这种应变调节带隙工程为设计先进的有机电子材料提供了新的可能性.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 有机电子 有机电子
背景情况:
- 结合聚合物通过化学修饰提供有限的参数调整.
- 在特定的 π 结合聚合物中存在独特的拓芳到化物相位过渡.
- 这种过渡通常通过离散的化学变化来控制.
研究的目的:
- 为了研究纵向应变对合聚合物的拓相变的影响.
- 探索物理参数的连续调整,如带隙.
- 为设计有机电子材料提供一个新的视角.
主要方法:
- 密度函数理论 (DFT) 的计算.密度函数理论 (DFT) 的计算.
- 对纽带长度交替和带隙的分析.
- 轨道平面交叉的研究 (HOMO-LUMO).
主要成果:
- 连续的纵向应变可以诱导芳香到化物相位过渡.
- 应变允许连续调整键位长度交替和带隙.
- 一个特定的应变值通过HOMO-LUMO级别交叉导致零带隙.
结论:
- 纵向应变提供了一种连续的方法来调整合聚合物中的拓相变.
- 这为设计具有可调节带隙的有机电子材料提供了新的途径.
- 这项研究为拓半导体聚合物的连续相变提供了新的见解.
相关概念视频
Conformations of Cycloalkanes
11.8K
Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3 hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
11.8K
Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)
2.6K
Ring-opening metathesis polymerization or ROMP involves strained cycloalkenes as starting materials. The mechanism of ROMP proceeds by reacting cycloalkene with Grubbs catalyst to give metallacyclobutane intermediate which undergoes a ring-opening reaction to form new carbene. The new carbene reacts with another molecule of cycloalkene. Repetition of these steps leads to the formation of an unsaturated open-chain polymer product. All these steps are reversible, however, relieving the ring...
2.6K
Polymer Classification: Stereospecificity
2.4K
Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
2.4K
Stability of Conjugated Dienes
3.4K
Introduction
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
3.4K
Thermal and Photochemical Electrocyclic Reactions: Overview
2.3K
Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
2.3K
Thermal Sigmatropic Reactions: Overview
2.1K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.1K


