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

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 Decoupling

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.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...

Double Resonance Techniques: Overview

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...

IR Spectroscopy: Molecular Vibration Overview

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...

¹H NMR: Complex Splitting

¹H NMR: Complex Splitting

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...

¹H NMR: Interpreting Distorted and Overlapping Signals

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...

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Related Experiment Video

Updated: Jun 29, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Published on: October 12, 2019

Direct Probe of Vibrational Fingerprint and Combination Band Coupling.

Ryan P McDonnell¹, Kelson Oram¹, Mark A Boyer¹

¹Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin - Madison, Madison, Wisconsin 53706, United States.

The Journal of Physical Chemistry Letters

|April 3, 2024

Summary

We developed a new spectroscopy technique to study molecular vibrations. This method resolves couplings between specific vibrational modes and combination bands, offering insights into molecular properties.

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Area of Science:

Physical Chemistry
Molecular Spectroscopy
Quantum Dynamics

Background:

Vibrational fingerprints and combination bands reveal molecular couplings.
Combination bands typically have small transition dipoles, making them difficult to study.
Understanding these couplings is crucial for controlling molecular properties.

Purpose of the Study:

To develop a novel spectroscopic method for probing vibrational couplings.
To investigate the vibrational coupling between CH3CN fingerprint modes and combination bands.
To overcome the challenge of small transition dipoles in combination bands.

Main Methods:

Utilized multiple ultrafast coherent infrared pulses.
Employed doubly vibrationally enhanced (DOVE) coherent multidimensional spectroscopy (CMDS).
Analyzed vibrational coupling in acetonitrile (CH3CN) over a broad frequency range (2750-6100 cm-1).

Main Results:

Successfully resolved vibrational coupling between CH3CN fingerprint modes (918 and 1039 cm-1).
Detected and characterized combination bands with both large and small transition dipoles.
Demonstrated the capability of DOVE-CMDS to probe weak vibrational transitions.

Conclusions:

DOVE-CMDS is a powerful technique for studying vibrational dynamics.
This method provides direct access to couplings involving fingerprint modes and combination bands.
The findings advance our understanding of molecular properties controlled by vibrational couplings.