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Absolute Configuration Prediction


Recently, chiral phosphoramidites have demonstrated promise for a range of usage as target molecules for biologically meaningful applications as well as synthetic reagents. Numerous chiral phosphine reagents have been discovered, and significant advancements have been achieved in their use in a number of stoichiometric and catalytic asymmetric and stereoselective synthesis processes.

Any chiral compound's absolute conformation and stable conformation have a significant impact on its performance and applications. Absolute conformation is the spatial arrangement of atoms in a chiral molecule and distinguishes between right-handed and left-handed steric structures. For chiral compounds, Alfa Chemistry offers its clients absolute conformation prediction services to help them with their application research.

Our Service

Our cheminformaticians will provide our clients with the most accurate absolute configuration prediction services.

Project NameMolecular Absolute Configuration Prediction Service
DeliverablesWe provide all raw data and analysis services to our customers.
Samples RequirementOur services require specific requirements from you.
Timeline DecideAccording to customers' needs
PricePlease contact us for an inquiry

Based on the calculation of the natural spin activity of molecules from first principles, chiral compounds containing the appropriate chromophore electron circular dichroism (ECD) are a reliable method for determining the absolute configuration of chiral centers in natural products. Alfa Chemistry's ECD calculations via time-dependent density flood theory (TDDFT) are proving increasingly useful. These ECD TDDFT calculations are a potential method for figuring out the absolute configuration of natural products with chiral centers and can assist explain any ECD-absolute conformation interaction.

Chemical structures of tert-butylphenylphosphinoamidate 1.Fig 1. Chemical structures of tert-butylphenylphosphinoamidate 1. (Petrovic A.G, et al. 2020)

It has been effective to use TDDFT calculations for ECD spectroscopy to identify the absolute conformation in a range of natural products, from conformationally rigid to extremely flexible molecules. The latter demands the requisite time investment for computation. Additionally, we incorporate TDDFT with computer technology, which unquestionably makes TDDFT calculations for ECD a crucial component of determining the absolute conformation of any complex natural product.

ECD Calculation Method

Two phases are commonly included in ECD calculations: first, a conformational study of the molecule to identify potential conformational isomers, and then UV/ECD calculations for each potential isomer.

For the relative energy assessment of the conformational isomers, the conformational analysis is carried out using molecular mechanics or semi-empirical Monte Carlo methods. The resulting conformations are then further optimized using density flooding theory (DFT) methods, and the UV/ECD is calculated using the program using a TDDFT calculation. The predicted ECD spectra were then compared with the experimental ECD spectra of the natural products, and the averaged UV spectra were then adjusted to match the experimental UV spectra.

Structure and selected ROESY correlations for eucophylline.Fig 2. (a) Structure and selected ROESY correlations for eucophylline (1); (b) Calculated (20R) and experimental ECD spectra of eucophylline (1). (Nugroho A. E, et al. 2014)

Alfa Chemistry provides global customers with fast, professional and high-quality molecular asbsolute configuration prediction services at competitive prices, which can reduce the cost of late-stage experiments.

Asbsolute configuration prediction service is a customized innovative scientific research service. We need to evaluate each project before we can determine the corresponding analysis plan and price. If you are interested in our services, please contact us for more details.


  • Petrovic A.G, et al. (2020). "Absolute Configuration and Conformation of (−)-R-t-Butylphenylphosphinoamidate: Chiroptical Spectroscopy and X-ray Analysis." J. Org. Chem. 85(22): 14456-14466.
  • Nugroho A. E, et al. (2014). "Circular Dichroism Calculation for Natural Products." Journal of Natural Medicines. 68: 1-10.

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