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Conformations of Cyclohexane02:11

Conformations of Cyclohexane

13.7K
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...
13.7K
Chair Conformation of Cyclohexane02:02

Chair Conformation of Cyclohexane

16.1K
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...
16.1K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

943
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
943
Conformations of Ethane and Propane02:18

Conformations of Ethane and Propane

15.4K
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.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
15.4K
GTPases and their Regulation02:14

GTPases and their Regulation

8.9K
Guanine nucleotide-binding proteins (G-proteins), also known as GTPases, are a superfamily of proteins that regulate many cellular processes, such as cell signaling, vesicular transport, and the regulation of cell shape and motility. Mutation or dysfunction of these proteins can lead to disease. There are around 40,000 known G-proteins that can broadly be classified into two groups ‒  small G-proteins consisting of a single domain and large multi-domain G-proteins.
Large G-proteins,...
8.9K
Conformations of Cycloalkanes02:29

Conformations of Cycloalkanes

12.9K
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...
12.9K

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Conformational Gap Control in CsTaS3.

Maarten G Goesten1,2, Yi Xia3, Ulrich Aschauer4

  • 1Centre for Integrated Materials Research (iMAT), Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus, Denmark.

Journal of the American Chemical Society
|February 17, 2022
PubMed
Summary
This summary is machine-generated.

Cesium tantalum trisulfide (CsTaS3) exhibits a tunable band gap suitable for solar cells, driven by Jahn-Teller distortions. Its complex polymorphic structures offer potent visible light absorption for photovoltaic applications.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Orbital energies and crystal symmetry suggest CsTaS3's potential for solar cell applications.
  • Understanding the structure-property relationship is crucial for optimizing photovoltaic materials.

Purpose of the Study:

  • To investigate the intricate relationship between the structure and optical properties of CsTaS3.
  • To determine the suitability of CsTaS3 for solar cell photovoltaics through advanced computational methods.

Main Methods:

  • Combined chemical theory with sophisticated calculations.
  • Utilized compressive sensing lattice dynamics to compute anharmonic interatomic force constants.
  • Employed the GW-Bethe-Salpeter approach for band gap and absorption prediction.

Main Results:

  • Identified a second-order Jahn-Teller (JT) distortion influencing the band gap.
  • Predicted a JT metal-to-semiconductor transition below 1000 K.
  • Discovered 204 distinct conformations with band gaps within 30 meV/Ta, leading to tunable optical properties.
  • Predicted a 1.3-1.4 eV band gap and potent visible light absorption.

Conclusions:

  • CsTaS3's optical properties are governed by a polymorphic ensemble of gapped conformations.
  • The material's tunable band gap and strong absorption make it a promising candidate for solar cell photovoltaics.