基于C60的富勒烯的内分体化学
1Department of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, NY14260, USA. yhu@buffalo.edu
Journal of the American Chemical Society
|August 11, 2005
概括
修改C60富勒烯外会改变像LiF这样的封装分子的稳定性和方向. 原子的附着可以增加LiF的稳定性,而子缺陷可以减少它.
科学领域:
- 纳米技术纳米技术
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 富勒 (C60) 具有独特的子结构和π电子系统,使它们能够封装原子和分子 (内分体复合体).
- 这些内分体复合体具有超导体,药物载体,分子反应堆和铁电材料的潜在应用.
- 控制富勒烯内的客分子的行为对于优化这些应用至关重要.
研究的目的:
- 研究C60富勒烯子的修改如何影响封装的客分子的稳定性和方向.
- 探索特定子修改,如原子附着和缺陷创建,对客分子行为的影响.
主要方法:
- 使用量子化学密度函数理论 (DFT) 的计算.
- 模拟的重点是C60烯和封装的化 (LiF) 分子.
- 具体的修改包括将原子附在C60外上,并移除碳原子以创建缺陷.
主要成果:
- 在C60子上将两个原子连接到相邻的碳原子,将LiF的稳定性提高了45%,并影响了它的方向.
- 连接60个原子,和所有的双键,降低了34%的LiF稳定性.
- 从C60中去除两个相邻的碳原子,使LiF的稳定性降低了41%.
结论:
- C60子外的结构显著影响封装的客分子的特性.
- 富勒烯子的战略修改提供了一种控制客分子稳定性和方向的方法.
- 这些发现为设计功能性内分体烯材料提供了洞察力.
相关概念视频
Characteristics and Nomenclature of Homopolymers
Polymers that are made up of identical monomer units are called homopolymers. Only one repeating unit is involved in the construction of the homopolymer structure. For example, as depicted in Figure 1, polypropylene is a homopolymer constituted of propylene monomers. Here, the only repeating unit in the polymer chain is propylene.
Polymer Classification: Architecture
Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
Polymer Classification: Crystallinity
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Polymer Classification: Stereospecificity
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...
Radical Chain-Growth Polymerization: Overview
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
Radical Chain-Growth Polymerization: Chain Branching
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...


