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Related Concept Videos

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

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).
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
Multi-pass Transmembrane Proteins and β-barrels01:09

Multi-pass Transmembrane Proteins and β-barrels

In multi-pass transmembrane proteins, the polypeptide chain crosses the membrane more than once. The transmembrane polypeptide chain either forms an α-helix or β-strand structure. α-Helix containing multi-pass transmembrane proteins are ubiquitous, whereas β-strand containing ones are mainly found in gram-negative bacteria, mitochondria, and chloroplasts.
α-Helix containing multi-pass transmembrane proteins
Multi-pass transmembrane proteins such as G-protein-linked receptors (GPCRs) and...
Molecular Shapes01:18

Molecular Shapes

Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.Two regions of electron density in a diatomic...
Newman Projections02:06

Newman Projections

Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

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Synthesis and Characterization of Functionalized Metal-organic Frameworks
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Published on: September 5, 2014

Möbius basket molecule: structure and properties.

Yin-Feng Wang1, Zhuo Li, Ying Li

  • 1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China.

Physical Chemistry Chemical Physics : PCCP
|June 10, 2010
PubMed
Summary

Researchers synthesized a novel Möbius basket molecule, a one-sided structure with enhanced stability and unique electronic properties. This molecular design offers new possibilities for advanced optical and photoelectric materials.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Organic Chemistry

Background:

  • The Möbius strip is a topological object known for its one-sided surface.
  • Fullerenes typically adhere to the isolated pentagon rule, influencing their stability.
  • Understanding molecular structures with unique topological features is crucial for novel material design.

Purpose of the Study:

  • To synthesize and characterize a novel Möbius basket molecule.
  • To investigate the effects of topological structure on molecular properties.
  • To explore the potential of this structure for optical and photoelectric applications.

Main Methods:

  • Quantum chemical calculations using the B3LYP/6-31G(d) level of theory.
  • Comparative analysis of the Möbius basket with its isomers (Möbius strip, normal basket).
  • Evaluation of structural, kinetic, and electronic properties, including HOMO-LUMO gap, hyperpolarizability, and ionization potential.

Main Results:

  • Successful synthesis of a Möbius basket molecule featuring six fused pyrrole rings, deviating from the isolated pentagon rule.
  • The 'basket-making' effect significantly enhances kinetic stability, increasing the HOMO-LUMO gap from 1.116 eV to 1.608 eV.
  • The twisting of the Möbius basket structure notably increases static first hyperpolarizability and ionization potential compared to a normal basket.

Conclusions:

  • The Möbius basket represents a novel molecular architecture with significant topological and electronic characteristics.
  • Structural modifications, including the aza atom and the combined knot-bowl unit, effectively regulate charge transfer directions.
  • This study provides a foundation for designing new optical and photoelectric materials by controlling charge transfer pathways.