VCD and ECD are two important stereochemical structure confirmation methods. When the compound does not have the Cotton effect in the ultraviolet region, VCD is needed for structural confirmation. Circular dichroism (CD) is often used to confirm the stereochemical structure of compounds. Electronic circular dichroism (ECD) is suitable for structural confirmation of compounds with Cotton effect in the ultraviolet region, while vibration circular dichroism (VCD) is for that without Cotton effect in the same region. This article introduces the calculation process of VCD, including: how to generate compound conformations, optimize each conformation and VCD calculation, and perform Boltzmann weighted average of multiple conformations to get the final spectrum.
Figure 1. Vibration Circular Dichroism (VCD) Spectrum.
The calculation process of VCD and ECD are the same. To obtain the final spectrum, we need to search for the conformation of the compound, optimize each conformation, calculate the VCD, and perform the weighted average of the VCD spectrum of each conformation. Our overall solutions include the following steps:
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ComputaBio' Vibration Circular Dichroism (VCD) Spectrum Prediction Service can reduce the cost of later experimental screening. Vibration Circular Dichroism (VCD) Spectrum 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.