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Related Concept Videos

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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...
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this process,...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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 slanted or...
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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

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...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.

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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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WMS-Rot: From quantum-chemical predictions to rotational spectral assignment and refinement.

Federico Lazzari1, Vincenzo Barone2

  • 1Scuola Superiore Meridionale, Largo san Marcellino 10, 80138 Napoli, Italy.

The Journal of Chemical Physics
|June 9, 2026
PubMed
Summary

We introduce WMS-Rot and WMS-FitRot, a framework for rotational spectral analysis. It connects quantum-chemical predictions to spectral assignments and refinement, improving accuracy and consistency.

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Chemistry

Background:

  • Rotational spectral analysis is crucial for molecular structure determination.
  • Current methods often lack a seamless integration between theoretical predictions and experimental data refinement.
  • Accurate spectroscopic parameters are essential for reliable molecular characterization.

Purpose of the Study:

  • To present WMS-Rot and WMS-FitRot, an integrated framework for early-stage rotational spectral analysis.
  • To establish a practical and internally consistent route from quantum-chemical computations to spectral assignments and refinement.
  • To reformulate the incorporation of theoretical data into the spectroscopic inverse problem.

Main Methods:

  • Utilizing spectroscopic parameters from electronic-structure computations as input.
  • Employing an assignment-aware local refinement process driven by a theoretical catalog.
  • Implementing a unified simulation-fit cycle where calculated parameters act as active constraints.
  • Applying the framework to nicotinic acid and thiopronine.

Main Results:

  • Accurate composite quantum-chemical inputs significantly improve starting points for analysis.
  • The framework enables robust spectral assignment, reliable conformer discrimination, and consistent refinement.
  • The approach reproduces matched reduced-Hamiltonian fits and offers diagnostic insights into parameter correlations and model conditioning.

Conclusions:

  • WMS-Rot and WMS-FitRot provide a practical and internally consistent method for rotational spectral analysis.
  • The framework enhances the integration of theoretical calculations with experimental spectral data.
  • This approach leads to more accurate and reliable molecular characterization through improved spectral assignment and refinement.