CHEM2210 Chapter Notes - Chapter 8: Electron Nuclear Double Resonance, Unpaired Electron
EPR Interpretation Continued:
For I=1, the relative intensities follow this triangle:
• The EPR spectra have very different line shapes and characteristics
depending on many factors, such as:
- The interactions in the spin Hamiltonian
- Physical phase of samples
- Dynamic properties of molecules
• To gain the information on structure and dynamics from experimental
data, spectral simulations are heavily relied.
• People use simulation to study the dependencies of spectral features
on the magnetic parameters, to predict the information we may get
from experiments, or to extract accurate parameter from experimental
spectra.
Easy Spin Simulations
Many methods were developed to simulate the EPR spectra.
• Dr. Stefan Stoll wrote EasySpin, a computational EPR package for
spectral simulation. EasySpin is based on Matlab (numerical computing
environment and fourth-generation programming language)
• EasySpin is a powerful tool in EPR spectral simulation. It can simulate
spectra under many different conditions. Some functions are shown
below:
find more resources at oneclass.com
find more resources at oneclass.com
