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Related Concept Videos

Structure of Amines01:19

Structure of Amines

2.5K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
2.5K
Basicity of Aromatic Amines01:18

Basicity of Aromatic Amines

7.0K
The basicity of aromatic amines is much weaker than that of aliphatic amines due to the involvement of the lone pair of electrons over the N atom in resonance with the aryl rings. Generally, the electron-donating ability of any substituents on the aryl ring of aromatic amines increases the basicity of the amine by increasing electron density, and hence the availability of lone pair on the nitrogen. On the other hand, electron-withdrawing functional groups on the aryl ring of amines decrease the...
7.0K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

915
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
915
NMR Spectroscopy Of Amines01:19

NMR Spectroscopy Of Amines

8.5K
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...
8.5K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

807
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...
807
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

1.2K
In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
1.2K

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Related Experiment Video

Updated: Jun 7, 2025

Characterization of pH-Dependent Reversible Self-Assembly of Amyloid Beta 1-40-Coated Gold Colloids
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Characterization of pH-Dependent Reversible Self-Assembly of Amyloid Beta 1-40-Coated Gold Colloids

Published on: March 21, 2025

489

How Rigid Are Anthranilamide Molecular Electrets?

Omar O'Mari1, Moon Young Yang2, William Goddard2

  • 1Department of Bioengineering, University of California, Riverside, California 92521, United States.

The Journal of Physical Chemistry. B
|November 20, 2024
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Summary
This summary is machine-generated.

Molecular electrets

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Physics

Background:

  • Molecular electrets are crucial for electronic devices, but their properties are affected by conformational fluctuations.
  • Understanding these fluctuations is key to designing advanced materials.

Purpose of the Study:

  • To investigate the persistence length (L) of anthranilamide (Aa) electrets using molecular dynamics (MD) simulations.
  • To explore how solvent polarity influences the conformational behavior of Aa oligomers.

Main Methods:

  • Utilized polarizable charge equilibrium molecular dynamics (PQEq-MD) simulations.
  • Analyzed the persistence length (L) as a measure of rigidity in Aa oligomers.

Main Results:

  • Identified that a single L value is insufficient; multiple L values are needed to describe Aa oligomers.
  • Observed enhanced rigidity in the middle sections and reduced stiffness at terminal regions of Aa oligomers.
  • Demonstrated that L is dependent on solvent polarity, with longer L in nonpolar solvents ( > 4 nm) and shorter L in polar solvents ( ~ 2 nm).

Conclusions:

  • The study provides new insights into the conformational dynamics of molecular electrets.
  • Findings offer guidelines for utilizing anthranilamide conjugates in organic electronics and energy engineering.