空外形富勒伦的相对稳定性:
Yang Wang1,2, Sergio Díaz-Tendero1,2,3, Manuel Alcamí1,2,4
1Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.
Journal of the American Chemical Society
|January 13, 2017
概括
一个新的拓模型预测了无需复杂计算的外型富勒烯稳定性. 这种方法解释了π移位,子应变和硬质障碍,简化了对这些复杂的碳结构的理解.
科学领域:
- 富勒烯化学
- 计算化学
- 材料科学
背景情况:
- 由于实验结构偏离了标准规则,预测外体烯稳定性至关重要.
- 由于可能的同位素数量众多,计算方法往往不切实际.
研究的目的:
- 开发一个简化的模型来预测外体烯稳定性.
- 避免计算密集的电子结构计算和几何优化.
主要方法:
- 一个基于拓论证的新型模型.
- 纳入 π 移位,子应变和固体阻碍效应.
主要成果:
- 该模型成功地预测了相对稳定性的复杂计算.
- 解释非隔离五角规则 (非IPR) 结构的形成.
- 超过五角形相邻处罚规则 (PAPR) 的五角形相邻度增加的账户.
- 解决基于添加物化学的区域异构体稳定性变化.
- 解释了随着添加物数量的增加而发生的富勒烯稳定性的变化.
结论:
- 一个简单的拓模型有效地预测了外型富勒烯的稳定性.
- 移位,应变和硬质因素的相互作用决定了富勒烯同位素的形成.
- 这种模型为富勒烯研究提供了计算成本低廉的替代方案.
更多相关视频
09:47Facile Preparation of Internally Self-assembled Lipid Particles Stabilized by Carbon Nanotubes
Published on: February 19, 2016
10.2K
09:35Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
12.2K
相关概念视频
Stability of Substituted Cyclohexanes
16.6K
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...
16.6K
Stability of Conjugated Dienes
4.6K
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.
4.6K
Relative Stabilities of Alkenes
16.0K
The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene. The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.
16.0K
Chair Conformation of Cyclohexane
20.3K
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...
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...
20.3K
Frost Circles for Different Conjugated Systems
4.0K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
4.0K
Conformations of Cyclohexane
16.6K
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...
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...
16.6K
