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