Sc2C2@C80而不是Sc2@C82:模板形成了意想不到的C2v(5)-C80和内部Sc2C2集群的温度依赖的动态运动
Hiroki Kurihara1, Xing Lu, Yuko Iiduka
1Center for Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, Ibaraki, Japan.
Journal of the American Chemical Society
|February 5, 2011
概括
研究人员发现了一种新型的碳化物金属,Sc(2)C(2)@C(2v)(5) -C(80). 它的内部碳化 (Sc(2) C(2)) 集群在富勒烯内表现出温度依赖的动态运动.
科学领域:
- 富勒烯的化学结构
- 超分子化学 超分子化学
- 材料科学是一种材料科学.
背景情况:
- 金属富勒烯是封装金属原子或的碳化合物.
- 了解封装物种的动态对于它们的特性和应用至关重要.
研究的目的:
- 为了描述一种新型的碳化物集群金属烯.
- 为了研究封装的Sc(2)C(2) 集群的温度依赖的动态.
主要方法:
- 用于结构确定的X射线晶体学.
- 密度函数理论 (DFT) 对电子结构和动态的计算.
- 核磁共振 (NMR) 光谱 (13C和45Sc) 探测分子对称性和动力学.
主要成果:
- 识别了Sc(2)C(2)@C(2v) ((5) -C(80),一种新的碳化物集群金属烯.
- 在293K,Sc(2) C(2) 星团是固定的,导致C(s) 分子对称.
- 在413K时,Sc(2) C(2) 集群发生了快速旋转,导致两个等价的Sc原子和改变的金属相互作用.
结论:
- 这项研究揭示了一种独特的富勒烯子C(2v)(5) -C(80) 容纳碳化物集群.
- 温度显著影响封装的Sc(2) C(2) 星团的动态行为,影响分子对称性和金属相互作用.
相关概念视频
Conformations of Cyclohexane
Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
Chair Conformation of Cyclohexane
The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this staggered...
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this staggered...
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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 1,5-hexadiene, referred to as...
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 1,5-hexadiene, referred to as...
[3,3] Sigmatropic Rearrangement of 1,5-Dienes: Cope Rearrangement
The Cope rearrangement is classified as a [3,3] sigmatropic shift in 1,5-dienes, leading to a more stable, isomeric 1,5-diene. The reaction involves a concerted movement of six electrons, four from two π bonds and two from a σ bond, via an energetically favorable chair-like transition state.
Stability of Substituted Cyclohexanes
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
Cycloaddition Reactions: MO Requirements for Thermal Activation
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