CD ComputaBio specializes in providing advanced specific rotation prediction services that leverage cutting-edge computer simulation techniques. Specific rotation, a fundamental property for chiral compounds, is crucial in various fields, including pharmaceuticals, food science, and chemical research. It quantifies the optical activity of a substance and is invaluable for assessing the purity, concentration, and stereochemistry of chiral molecules. Our simulations help predict specific rotation values based on molecular structures, providing insights that drive research and development.
Biotechnology and Biochemistry
Pharmaceutical Development
Structural Optimization of Enantiomers
We used Gaussian to optimize the structures of the enantiomers.
Fig 1. (1R,5R)-α-pinene
Calculation of Specific Rotation of Enantiomers
The optimized structure is the initial geometry to compute the specific rotation of S and R enantiomers. Under gas phase conditions, the exact rotation of these enantiomers is calculated for various incident light wavelengths.
Fig 2. The 3D structure and fisher projection of the general rule. Electron withdrawing powers 1 > 2> 3 > 4.
Customized Prediction Reports
Upon completion of the simulations, our team provides detailed reports that include:
It should be noted that: since the specific rotation is greatly affected by the solvent, the calculation must take into account the influence of the solvent and perform the calculation under a larger basis set.
| Sample Information | Description |
|---|---|
| Pure Chiral Compounds | Ideally, the samples should be pure enantiomers or racemates. |
| Molecular Structure Information | Provide the molecular structure in a standard format (e.g., SMILES, InChI). |
| Stereochemistry | Details regarding the specific stereochemistry (configuration) of the samples must be included, as it significantly affects optical activity. |
| State of Matter | Specify whether the samples are in solid, liquid, or gas form. |
Specific rotation is a fundamental property of chiral compounds that quantifies the rotation of plane-polarized light as it passes through a solution of the compound. CD ComputaBio offers a specialized service dedicated to specific rotation prediction through advanced computer simulation techniques, providing accurate and reliable data for researchers and manufacturers. If you are interested in our services or have any questions, please feel free to contact us.
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