Related Experiment Video
Updated: Sep 17, 2025

High-Temperature and High-Pressure In situ Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopy
Published on: October 9, 2020
High-Resolution Infrared Spectroscopy and Nuclear Spin Conversion of CH3D in Solid Parahydrogen: Crystal Field
Anh H M Nguyen1, Ibrahim Muddasser1, David T Anderson1
1Department of Chemistry, University of Wyoming, Laramie, Wyoming 82071, United States.
Nuclear spin conversion rates of methane-d3 (CH3D) in solid parahydrogen (pH2) were measured. CH3D in hexagonal close-packed sites converted faster than in face-centered cubic sites, with rates varying with temperature.
Area of Science:
- Quantum Chemistry
- Spectroscopy
- Solid-State Physics
Background:
- Nuclear spin conversion is crucial for understanding molecular behavior in condensed phases.
- Solid parahydrogen (pH2) provides a unique, weakly interacting matrix for studying guest molecule dynamics.
Purpose of the Study:
- To investigate the nuclear spin conversion rates of methane-d3 (CH3D) isolated in solid parahydrogen (pH2).
- To determine the influence of different crystal sites (hcp vs. fcc) and temperature on these conversion rates.
Main Methods:
- High-resolution Fourier transform infrared (FTIR) spectroscopy was employed to monitor spectral changes over time.
- Temporal changes in rovibrational absorption spectra of CH3D/pH2 were analyzed to determine conversion rates.
Main Results:
- Nuclear spin conversion rates were measured for CH3D in both hexagonal close-packed (hcp) and face-centered cubic (fcc) crystal sites.
- CH3D in hcp sites exhibited conversion rates more than twice as fast as in fcc sites.
- Conversion rates showed temperature dependence, increasing above 2.5 K and reaching a limiting rate at lower temperatures.
Conclusions:
- The study quantifies the nuclear spin conversion rates of CH3D in solid pH2, highlighting site-dependent differences.
- The observed relaxation rates for CH3D fall between those of CH4 and CD4, suggesting deuterium's role.
- Quadrupole interactions are proposed as a key factor influencing the faster relaxation of deuterium-containing isotopomers.
More Related Videos
14:55Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
10:10Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
Related Concept Videos
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
¹H NMR: Interpreting Distorted and Overlapping Signals
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...
¹³C NMR: ¹H–¹³C Decoupling
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
Double Resonance Techniques: Overview
Spin decoupling is usually achieved by...
¹H NMR of Labile Protons: Deuterium (²H) Substitution
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR