The interaction between the incident light and the molecule's vibrational mode will cause inelastic scattering of photons, causing the frequency of the emitted light to change relative to the incident light. This phenomenon is called the Raman activity. The spectrum formed based on this scattering is also called the Raman spectrum.
When the incident light is circularly polarized light, for some molecules, the scattering intensity of left and right circularly polarized light is different, and the difference between these two intensities is defined as the Raman optical activity. It can provide information about molecular chirality and structure for molecules with Raman activity.
Figure 1. Demo result of Raman spectrum.
First, optimize the molecular structure, and calculate the frequency at the same time, save the inspection file (that is, the .chk file).
Read the structure and wave function in the check file of the previous step as the initial structure and initial guess of the wave function respectively, and use a larger basis set to calculate the Raman optical activity.
As mentioned above, Raman optical activity can provide information about the chiral center of a molecule, which allows us to judge the absolute configuration of the molecule by comparing the Raman optical activity spectra measured by calculation and experiment.
|Project name||ROA Prediction Service|
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|Cycle||Decide according to your needs.|
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