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Conformations of Cyclohexane02:11

Conformations of Cyclohexane

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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...
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Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
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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.
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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.
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In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
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sp3d and sp3d 2 Hybridization
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High mobility in α-phosphorene isostructures with low deformation potential.

Ruhao Fang1, Xiangyuan Cui2, Catherine Stampfl1

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Exceptionally low deformation potential in 2D materials like phosphorene is key to high carrier mobility. New isostructures show comparable or superior electron mobility, offering routes to advanced electronic materials.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • High carrier mobility is crucial for advanced electronic devices.
  • α-phosphorene exhibits high carrier mobility attributed to its low deformation potential and unique structure.
  • Understanding structure-property relationships is vital for designing new materials.

Purpose of the Study:

  • To systematically investigate the carrier mobility of ten α-phosphorene isostructures using first-principles calculations.
  • To identify key parameters influencing carrier mobility in these 2D materials.
  • To explore the correlation between deformation potential and carrier mobility.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Calculation of three key parameters determining carrier mobility.
  • Analysis of structural properties and their impact on electronic behavior.

Main Results:

  • Several α-phosphorene isostructures (α-PAs, α-PCH, α-AsCH) exhibit electron mobility comparable to α-phosphorene.
  • α-graphane shows the highest predicted carrier mobility, with a deformation potential two orders of magnitude lower than others.
  • Low deformation potential is linked to reduced charge carrier separation between unit cells.

Conclusions:

  • Deformation potential is a critical factor for achieving high carrier mobility in 2D materials.
  • Engineering the deformation potential offers a viable strategy for developing novel high-mobility materials.
  • The findings provide insights into designing next-generation electronic materials based on phosphorene analogues.