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 compounds with Cotton effect in the ultraviolet region, while VCD is suitable for structural confirmation of compounds without Cotton effect in the ultraviolet 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. Vibration Circular Dichroism Spectrum Prediction https://www.computabio.com/vib....ration-circular-dich
Determining the molecular structure of organic compounds is very important for understanding the material world at the molecular level and promoting the development of modern organic chemistry. The use of modern instrumental analysis methods can quickly and accurately determine the molecular structure of organic compounds. The most widely used methods for determining molecular structure in organic chemistry are the four major spectroscopic methods: ultraviolet spectroscopy, infrared spectroscopy, nuclear magnetic resonance and mass spectrometry. Ultraviolet and visible spectrum (ultraviolet and visible spectrum) is abbreviated as UV. UV Spectrum Prediction https://www.computabio.com/uv-....spectrum-prediction-
