Related Experiment Video
Updated: Aug 21, 2025
12:33
Origami Inspired Self-assembly of Patterned and Reconfigurable Particles
Published on: February 4, 2013
21.8K
Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity-Enhancing Effect of N-Layer (N = 1, 2, 3)
Peiru Zheng1, Lishu Zhang2, Xingfan Zhang3
1Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan250061, China.
ACS Nano
|November 15, 2022
Summary
Cyclo[18]carbon (C18) exhibits parallel self-assembly and a unique center-capture effect during oxidation. C18 oxides show potential for molecular devices due to excellent electron transport properties.
Area of Science:
- * Nanotechnology and Materials Science
- * Computational Chemistry and Physics
Background:
- * Cyclo[18]carbon (C18) is a recently synthesized carbon allotrope attracting scientific interest.
- * Limited research exists on the dynamic behaviors of C18.
Purpose of the Study:
- * To investigate the stacking behaviors and oxidation kinetics of C18.
- * To explore the electronic transport properties of C18 oxides.
- * To provide theoretical guidance for C18 applications in molecular devices.
Main Methods:
- * Density Functional Theory (DFT) calculations.
- * Non-equilibrium Green's Function (NEGF) calculations.
- * Reactive Force Field Molecular Dynamics (ReaxFF MD) simulations.
Main Results:
- * Observed parallel self-assembly in two- and three-layer C18 stacks.
- * Identified a center-capture effect where hollow rings attract O2 molecules.
- * Demonstrated enhanced O2 adsorption and reactivity in doped rings.
- * Revealed excellent electron transport in central-O2-doped C18 oxides.
Conclusions:
- * C18 exhibits unique dynamic behaviors, including self-assembly and center-capture oxidation.
- * C18 oxides, particularly central-O2-doped structures, show promise for molecular electronic devices.
- * This study provides crucial theoretical insights for future C18 research and applications.
Related Concept Videos
01:16Cycloaddition Reactions: Overview
2.7K
Cycloadditions are one of the most valuable and effective synthesis routes to form cyclic compounds. These are concerted pericyclic reactions between two unsaturated compounds resulting in a cyclic product with two new σ bonds formed at the expense of π bonds. The [4 + 2] cycloaddition, known as the Diels–Alder reaction, is the most common. The other example is a [2 + 2] cycloaddition.
2.7K
01:16Cycloaddition Reactions: MO Requirements for Thermal Activation
3.6K
Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
3.6K
![[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2Ffiles%2Fmedia%2Fscience-education%2Fscience-education-thumbs%2F12417.jpg&w=3840&q=75)
01:16[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction
10.4K
The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
10.4K
01:12Cycloaddition Reactions: MO Requirements for Photochemical Activation
2.2K
Some cycloaddition reactions are activated by heat, while others are initiated by light. For example, a [2 + 2] cycloaddition between two ethylene molecules occurs only in the presence of light. It is photochemically allowed but thermally forbidden.
2.2K
01:17Pericyclic Reactions: Introduction
8.4K
Pericyclic reactions are organic reactions that occur via a concerted mechanism without generating any intermediates. The reactions proceed through the movement of electrons in a closed loop to form a cyclic transition state, where rearrangement of the σ and π bonds yields specific products.
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...
8.4K
02:02Chair Conformation of Cyclohexane
14.9K
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...
14.9K