ROA Prediction Service

Raman Activity

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.

Raman Optical Activity

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.

Demo result of Raman spectrum.Figure 1. Demo result of Raman spectrum.

Overall solutions

  • Structural optimization and frequency calculation
  • First, optimize the molecular structure, and calculate the frequency at the same time, save the inspection file (that is, the .chk file).

  • ROA calculation 
  • 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.

  • Result analysis
  • 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.

Our services

Project name ROA Prediction Service
Samples requirement Our ROA prediction service requires you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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It should be noted that:

  • In order to accurately calculate the Raman optical activity spectrum, it is necessary to provide a basis set with a dispersion function. At the same time, for the results of the measurement in the solvent, the influence of the solvent needs to be considered.
  • For flexible molecules, a conformation search is required and the calculation results are Boltzmann averaged.

CD ComputaBio can offer you but not limited to:

CD ComputaBio' ROA prediction service can reduce the cost of later experimental screening. ROA prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.

* For Research Use Only.