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Related Concept Videos

NMR Spectroscopy of Benzene Derivatives01:34

NMR Spectroscopy of Benzene Derivatives

10.9K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
10.9K
Resonance02:52

Resonance

64.2K
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.
64.2K
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

11.9K
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).
11.9K
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

1.8K
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...
1.8K
Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals01:17

Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals

3.3K
Ideally, an unpaired electron shows a single peak in the EPR spectrum due to the transition between the two spin energy states. However, coupling interactions can occur between the spins of the unpaired electron and any neighboring spin-active nuclei. This hyperfine coupling results in hyperfine splitting, where the EPR signal is split into multiplets. The signals split into 2nI + 1 peaks, where n is the number of equivalent nuclei and I is the nuclear spin. These splitting patterns provide...
3.3K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

24.7K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
24.7K

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Updated: Jan 9, 2026

Practical Aspects of Sample Preparation and Setup of 1H R1&#961; Relaxation Dispersion Experiments of RNA
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Resonances in Electron Scattering on Benzisoxazole.

Miloš Ranković1, Pamir Nag1, Juraj Fedor1

  • 1J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences, Prague 18223, Czech Republic.

The Journal of Physical Chemistry. A
|December 3, 2025
PubMed
Summary

Benzisoxazole exhibits anionic resonances detected by electron energy loss spectra (EELS). These resonances decay through vibrational excitation or electron emission, influenced by its dipole moment.

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Area of Science:

  • Physical Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Benzisoxazole's electronic structure and potential resonance states are not fully understood.
  • Investigating temporary anion states provides insights into molecular interactions and reaction pathways.

Purpose of the Study:

  • To identify and characterize anionic resonances in benzisoxazole using electron energy loss spectra (EELS).
  • To elucidate the decay mechanisms of these resonances and the role of the dipole-bound anion.
  • To compare the resonance behavior of benzisoxazole with its isomer, benzoxazole.

Main Methods:

  • Electron energy loss spectroscopy (EELS) was employed to probe benzisoxazole.
  • Equation-of-motion coupled-cluster theory calculations were performed.
  • Non-Hermitian theory with a complex absorbing potential was utilized to stabilize temporary anion states.

Main Results:

  • EELS revealed anionic resonances near 1.2 eV and 2.2 eV, with another likely below 0.5 eV.
  • Resonances decay via vibrational excitation or electron emission, influenced by vibronic couplings and a dipole-bound anion.
  • Theoretical calculations predicted three π* scattering resonances (π1*, π2*, π3*) below 3 eV, consistent with experimental findings.
  • Benzisoxazole's dipole-bound anion and resonance decay dynamics distinguish it from benzoxazole.

Conclusions:

  • The study confirms the existence of stable dipole-bound and metastable π* resonance states in benzisoxazole.
  • The dipole-bound anion plays a significant role in the resonance decay mechanisms.
  • Benzisoxazole exhibits unique resonance characteristics compared to benzoxazole, attributed to its dipole moment and anion state.