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Related Concept Videos

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...
Extraction: Partition and Distribution Coefficients01:14

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The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an organic...
Properties of DTFT II01:24

Properties of DTFT II

In the study of discrete-time signal processing, understanding the properties of the Discrete-Time Fourier Transform (DTFT) is crucial for analyzing and manipulating signals in the frequency domain. Several properties, including frequency differentiation, convolution, accumulation, and Parseval's relation, offer powerful tools for signal analysis.
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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

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

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...
¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

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.
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¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.

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Updated: May 13, 2026

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
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Extended overlap distribution method for computation of difference spectroscopy.

Koyo Suzuki1, Tomonori Hirano1, Akihiro Morita1

  • 1Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

The Journal of Chemical Physics
|May 12, 2026
PubMed
Summary
This summary is machine-generated.

We developed new theories for calculating difference spectra efficiently, overcoming computational challenges. This advance enhances the analysis of complex systems like water

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Area of Science:

  • Computational spectroscopy
  • Physical chemistry
  • Spectroscopic data analysis

Background:

  • Difference spectroscopy is crucial for analyzing subtle spectral variations.
  • Calculating small spectral differences is computationally intensive and challenging.
  • Existing methods face limitations with complex systems and background noise.

Purpose of the Study:

  • To develop novel theoretical frameworks for direct calculation of minute difference spectra.
  • To enhance computational efficiency and overcome sampling costs in difference spectroscopy.
  • To expand the applicability of theoretical difference spectroscopy to diverse systems.

Main Methods:

  • Developed new theories enabling direct calculation of difference spectra.
  • Utilized the overlap distribution method for free energy calculations.
  • Revised theoretical analysis to handle systems with different excluded volume regions.

Main Results:

  • Achieved remarkable improvement in computational efficiency for difference spectra calculation.
  • Successfully resolved computational problems in systems with varying excluded volumes.
  • Demonstrated the theory's application to hydrophobic hydration and water's infrared spectrum.

Conclusions:

  • The revised theory significantly expands the applicability of computational difference spectroscopy.
  • This work provides a robust method for analyzing spectral features in complex systems.
  • Paves the way for practical computational analysis across various difference spectroscopic techniques.