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Related Concept Videos

Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group with both...
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the contributions...
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
Adsorption Isotherms I01:29

Adsorption Isotherms I

Adsorption isotherms are mathematical models that describe how molecules in a gas or liquid phase interact with surfaces. Two of the most common isotherm models are the Langmuir and Freundlich isotherms, which relate to Type I monolayer chemisorption. The Langmuir model is based on four key assumptions:• Adsorption cannot exceed monolayer coverage.• All surface sites are equivalent.• Molecules adsorb only at vacant sites.• There are no interactions between adsorbed molecules.Consider the...
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...

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Surface Functionalization of Metal-Organic Frameworks for Improved Moisture Resistance
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Li-functionalized hydroxy cycloparaphenylene nanohoops for reversible H2 physisorption: A DFT study.

Marisol Ibarra Rodríguez1, M Esther Sánchez Castro2, Sergio López Martínez1

  • 1Universidad Autónoma de Nuevo León, Facultad de Ciencias Químicas, Ciudad Universitaria, San Nicolás de Los Garza, Nuevo León, 66455, Mexico.

Journal of Molecular Graphics & Modelling
|June 10, 2026
PubMed
Summary

Lithium-decorated hydroxyl-functionalized cycloparaphenylene nanohoops show promise for hydrogen storage. These materials exhibit reversible adsorption and fast kinetics, suitable for both storage and sensing applications.

Keywords:
CycloparaphenylenesHydrogen storageLithium functionalization

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Functionalization of Single-walled Carbon Nanotubes with Thermo-reversible Block Copolymers and Characterization by Small-angle Neutron Scattering
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Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
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Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
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Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry

Published on: March 4, 2021

Area of Science:

  • Materials Science
  • Physical Chemistry
  • Nanotechnology

Background:

  • Developing efficient hydrogen storage materials is crucial for clean energy technologies.
  • Carbon-based nanomaterials offer tunable properties for gas adsorption.
  • Cycloparaphenylenes (CRPs) are novel nanostructures with potential applications.

Purpose of the Study:

  • To investigate hydrogen adsorption on lithium-decorated hydroxyl-functionalized cycloparaphenylene (CPP-OH) nanohoops.
  • To evaluate the hydrogen storage capacity and kinetics of these functionalized nanohoops.
  • To explore their potential as hydrogen gas-sensing platforms.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Optimization of the CPP-OH system and its lithium-decorated variants ([CPP-OH]5Li and [CP-OH]10Li).
  • Natural Bond Orbital (NBO) analysis to understand adsorption mechanisms.

Main Results:

  • Li-decorated CPP-OH nanohoops can adsorb significant amounts of H2 (up to 30 molecules per complex).
  • Adsorption energies (-3.05 to -5.52 kcal/mol) indicate physisorption suitable for reversible storage.
  • Gravimetric hydrogen storage capacities range from 2.04-3.92 wt%, comparable to other Li-functionalized adsorbents.
  • NBO analysis confirmed donor-acceptor interactions between H2 and Li centers.
  • Estimated short desorption times suggest fast adsorption/desorption kinetics.

Conclusions:

  • Li-decorated CPP-OH nanohoops are promising materials for reversible hydrogen storage.
  • The fast adsorption/desorption kinetics indicate potential for reusable hydrogen gas-sensing applications.
  • These systems serve as valuable models for understanding hydrogen interactions with functionalized carbon nanostructures.