Specific Rotation Calculation Service

Under normal circumstances, due to the different conditions such as the rotator, solution concentration, and temperature during measurement, the optical rotation measured under the same wavelength of incident polarized light is different for the same molecule. In order to facilitate comparison, the optical rotation measured under different conditions is usually converted into the value of the optical rotation per unit length of the polarimeter and the unit concentration. This value is also called the specific rotation, and its unit is degrees/(dm·g/ml ). It is an inherent property of matter and does not change with changes in measurement conditions.

Demo result of specific rotation calculation. Figure 1. Demo result of specific rotation calculation.

The conversion formula of specific rotation and optical rotation:

[a] = a/100·C·L

Among them, [a] is the specific optical rotation, a is the optical rotation, C is the concentration (in grams per 100 milliliters), and L is the optical path through the optical rotation tube (in dm). When comparing the specific rotation, it is necessary to specify the temperature and the wavelength of the incident light during the measurement.

Overall solutions

Specific Rotation Calculation Service

ComputaBio calculates the specific optical rotations of two chiral molecular configurations and compares them with experimental values to determine the absolute configuration of the molecule.

  • Structural optimization of enantiomers.
  • Calculation of specific rotation of enantiomers: Use the structure obtained in the first step optimization as the initial structure to calculate the specific rotation of S and R types.
  • View Results.
  • Result analysis: You can view the specific rotation of each configuration at different incident frequencies.

Our services

Project name Specific Rotation Calculation Service
Samples requirements Our specific rotation calculation service requires you to provide specific requirements.
Cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
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Precautions

It should be noted that for flexible molecules, a conformation search is required, and the calculation results are Boltzmann averaged.

ComputaBio can offer you but not limited to:

ComputaBio' specific rotation calculation service can reduce the cost of later experimental screening. Specific rotation calculation 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.

* It should be noted that our service is only used for research, not for clinical use.

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