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Related Concept Videos

π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

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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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Overview of Advanced Functional Groups02:22

Overview of Advanced Functional Groups

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Functional groups are groups of atoms with specific chemical properties that occur within organic molecules and are sometimes denoted as “R”. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of Advanced Functional Groups
The table below summarizes some of the major functional groups in organic chemistry.
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Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

9.0K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Frost Circles for Different Conjugated Systems01:18

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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.
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Structure of Conjugated Dienes01:16

Structure of Conjugated Dienes

5.0K
Introduction
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...
5.0K
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

2.8K
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...
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Synthesis and Characterization of Functionalized Metal-organic Frameworks
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Density functional tight-binding derived data of gas capture in functionalized carbophenes.

Chad E Junkermeier1,2, Jedediah Kobebel2, Kat Lavarez1

  • 1Department of Physics and Astronomy, University of Hawai`i at Mānoa, Honolulu HI 96822, USA.

Data in Brief
|July 22, 2024
PubMed
Summary

This study explores gas adsorption in carbophene materials, investigating carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) interactions with pristine and functionalized surfaces. The data can aid in developing computational models for material simulations.

Keywords:
2-dimensional materialsCovalent organic frameworkGreenhouse gas adsorptionHydrogen adsorptionPorous materials

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Carbophenes are novel carbon allotropes with tunable electronic properties.
  • Understanding gas adsorption in porous materials is crucial for energy storage and separation technologies.
  • Functionalization can significantly alter the adsorption characteristics of porous materials.

Purpose of the Study:

  • To investigate the adsorption behavior of CO2, CH4, and H2 on pristine and functionalized carbophene surfaces.
  • To provide a dataset for computational modeling and simulation of gas-carbophene interactions.
  • To explore the impact of various functional groups on gas adsorption properties.

Main Methods:

  • Density Functional Tight-Binding (DFTB+) theory calculations were employed for system optimization.
  • Carbophenes were functionalized with carboxyl, amine, nitro, hydroxyl, and amide groups.
  • Molecular geometries, lattice vectors, and total energies were computed for each system.

Main Results:

  • The study generated a dataset detailing the adsorption properties of key gases on diverse carbophene structures.
  • Calculations provide insights into the interactions between CO2, CH4, H2 and functionalized carbophenes.
  • The optimized geometries and energies serve as a basis for further computational studies.

Conclusions:

  • The generated data is valuable for training and validating force fields for molecular dynamics simulations.
  • This research contributes to the understanding of gas adsorption mechanisms in advanced carbon materials.
  • The findings can guide the design of carbophene-based materials for gas storage and separation applications.