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¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

1.9K
The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
1.9K
Deactivation Processes: Jablonski Diagram01:25

Deactivation Processes: Jablonski Diagram

2.0K
Luminescence, the emission of light by a substance that has absorbed energy, is a process that involves the interaction of molecules with light. The energy-level diagram, or Jablonski diagram, is a graphical representation of these interactions, illustrating the various states and transitions a molecule can undergo. In a typical Jablonski diagram, the lowest horizontal line represents the ground-state energy of the molecule, which is usually a singlet state. This state represents the energies...
2.0K
Mass Spectrometry: Alkene Fragmentation00:59

Mass Spectrometry: Alkene Fragmentation

3.8K
Alkenes lose one electron from the unsaturated π bond upon ionization and form stable molecular ions. Further fragmentation of alkenes occurs through three different reaction pathways. The most prominent fragmentation is the cleavage at the allylic position. The resultant allylic carbocation is resonance stabilized. In the mass spectra of terminal alkenes, this fragment appears at a mass-to-charge ratio of 41. In the internal alkenes, where there are two choices of allylic cleavage, the...
3.8K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.8K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.8K
Carbon-13 (¹³C) NMR: Overview01:10

Carbon-13 (¹³C) NMR: Overview

7.8K
Carbon-13 is a naturally occurring NMR-active isotope of carbon with a low natural abundance of 1.1%. In contrast, carbon-12 is the most abundant isotope of carbon with zero nuclear spin. Therefore, it is NMR inactive. The gyromagnetic ratio of carbon-13 is smaller than that of protons. As a result, carbon-13 resonance is about 6000 times weaker than proton resonance. For a given magnetic field strength, the resonance frequency of carbon-13 is about one-fourth of the resonance frequency for...
7.8K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.7K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.7K

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Related Experiment Video

Updated: Feb 25, 2026

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

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Clarifying Photodetachment in Al13- Anions and Photoionization in Al13 Neutrals Using Diffusion Monte Carlo.

Meliton R Chiong1, Atsushi Nakajima2, Yoshitada Morikawa1,3,4

  • 1Department of Precision Engineering, Graduate School of Engineering, The University of Osaka, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan.

The Journal of Physical Chemistry. A
|February 23, 2026
PubMed
Summary

Quantum Monte Carlo methods accurately determine properties of aluminum clusters (Al13), resolving long-standing debates about their superatomic behavior and electronic structures.

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Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Last Updated: Feb 25, 2026

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Area of Science:

  • Quantum chemistry
  • Materials science
  • Atomic and molecular physics

Background:

  • Aluminum clusters (Al13) exhibit superatomic behavior, mimicking atomic shell structures.
  • Al13 is considered a superhalogen archetype, but its fundamental properties are debated.
  • Discrepancies exist in reported energies for Al13 anion photodetachment and neutral photoionization.

Purpose of the Study:

  • To resolve controversies regarding the fundamental properties of Al13 clusters.
  • To accurately determine the electronic states and structural assignments of Al13.
  • To establish quantum Monte Carlo as a reliable method for studying superatomic clusters.

Main Methods:

  • Diffusion Monte Carlo (DMC) simulations.
  • Utilizing multideterminant trial wave functions.
  • Incorporating vibronic effects for energy calculations.

Main Results:

  • DMC accurately reproduced the experimental adiabatic detachment energy of Al13- anions.
  • DMC results reconciled vertical detachment energies with experimental data when vibronic effects were included.
  • The ionization energy of Al13 neutrals was attributed to a distorted oblate isomer cation, not the ground state.

Conclusions:

  • DMC calculations settle long-standing benchmark controversies for Al13 clusters.
  • The study demonstrates the power of quantum Monte Carlo as a reference method for superatomic systems.
  • Accurate characterization of Al13 electronic and structural properties is achieved.