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Related Concept Videos

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
754
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

2.0K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.0K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

1.4K
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
1.4K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.6K
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,...
1.6K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.8K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
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Spatial Separation of Molecular Conformers and Clusters
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Probing nuclear quantum effects in HCl clusters with high accuracy machine learning potentials.

Jing Shen1, Zi-Yu Yu2,3, Wenbin Fan1

  • 1Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, State Key Laboratory of Porous Materials for Separation and Conversion, Fudan University, Shanghai 200438, China.

The Journal of Chemical Physics
|October 20, 2025
PubMed
Summary
This summary is machine-generated.

Nuclear quantum effects significantly destabilize hydrogen chloride (HCl) trimers at low temperatures. These findings, derived from advanced simulations and machine learning, offer crucial insights into hydrogen-bonded clusters.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Molecular Dynamics

Background:

  • Nuclear quantum effects (NQEs) play a crucial role in the behavior of molecular clusters.
  • Understanding these effects in hydrogen chloride (HCl) clusters is vital for condensed phase studies.

Purpose of the Study:

  • To investigate NQEs in hydrogen chloride (HCl) clusters up to the trimer.
  • To develop accurate machine-learning potential energy surfaces (PESs) for HCl clusters.
  • To quantify the impact of NQEs on cluster stability and dynamics.

Main Methods:

  • Development of fundamental-invariant neural network PESs using a many-body expansion.
  • Construction of PESs from over 110,000 CCSD(T)-F12a/AVTZ data points.
  • Application of path integral molecular dynamics (PIMD) simulations, including Eckart spring PIMD.

Main Results:

  • Highly accurate PESs with low root-mean-square errors for 1-, 2-, and 3-body interactions.
  • Discovery of new HCl trimer configurations and interconversion pathways.
  • Demonstration that NQEs weaken HCl cluster binding below 100 K, destabilizing the trimer by 50 meV at 30 K.
  • Ground state tunneling splitting of (H35Cl)2 computed with 10% agreement to experimental values.

Conclusions:

  • NQEs significantly influence the stability and structure of HCl clusters.
  • The developed accurate many-body potentials are suitable for future condensed phase studies of HCl.
  • This work provides quantitative insights into NQEs in hydrogen-bonded systems.