ROA Prediction Service

Raman Optical Activity (ROA) is a vibrational spectroscopy technique that relies on the difference in the Raman scattering intensity of left and right circularly polarized light scattered due to the chirality of the molecule.

Figure 1. Raman Optical Activity.

Raman optical activity principle

The basic principle of Raman optical activity is that there is interference between the light wave scattered by the polarizability and the optical activity tensor of the chiral molecule, which causes the intensity of the right-handed and left-handed circularly polarized scattered light beams to be different. The intensity difference spectrum recorded on a series of wavenumbers reveals information about the chiral centers in the sample molecules. According to the polarization state of incident light and scattered light, Raman optical activity can be observed in various forms. For example, in the Scattered Circular Polarization (SCP) experiment, the incident light is linearly polarized, and the difference in circular polarization of the scattered light is measured. In dual circular polarization (DCP), both incident light and scattered light are circularly polarized in the same phase (DCPI) or out of phase (DCPII).

Overall solutions

Structural optimization and frequency calculation

First, optimize the molecular structure, calculate the frequency at the same time, and save the inspection file

ROA calculation

Respectively read the structure and wave function in the check file in the previous step as the initial structure and initial guess of the wave function, and use a larger base 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 spectrum measured by calculation and experiment.

Services items

Project name	ROA Prediction Service
Requirements	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 measurement results in the solvent, the influence of the solvent needs to be considered. For flexible molecules, a conformation search is required, and the calculation result is Boltzmann average.
Cycle	Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode	The simulation results provide you with the raw data and analysis results of molecular dynamics.
Price	Inquiry

CD ComputaBio's ROA prediction service can reduce the cost of subsequent experiments. 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. If you want to know more about service prices or technical details, please feel free to contact us.