Ultraviolet spectroscopy is mainly used for qualitative and quantitative determination of inorganic and organic substances, identification of conjugated chromophores of organic compounds, composition analysis, determination of equilibrium constant, determination of tautomers, determination of hydrogen bond strength, etc. It is a powerful analysis method and test method. The calculation of quantum chemistry software is usually carried out by ab initio calculations, density functional theory (DFT) and semi-empirical quantum mechanics methods. The ultraviolet spectroscopy method is fast and convenient, and the obtained ultraviolet spectrum is simple, with few interference peaks and easy to identify. CD ComputaBio can provide quantum chemical methods to predict the dominant wavelength to a certain extent.
The absorption or emission spectrum of a molecule when it changes from one energy state to another (which can include from ultraviolet to far infrared to microwave spectrum). The molecular spectrum corresponds to the rotation of the molecule around its axis, the vibration of the atoms in the molecule at the equilibrium position, and the transition of molecular electrons. The molecular spectrum has a large range, generally divided into vibrational spectrum and electronic spectrum. The vibrational spectrum is in the IR region, corresponding to infrared and Raman spectroscopy, and the electronic spectrum is in the visible and ultraviolet region, corresponding to the ultraviolet-visible spectrum and fluorescence spectrum. CD ComputaBio provides the above-mentioned spectral calculation services through quantum chemistry. CD ComputaBio can use CI (Configuration Interaction) to calculate the electronic spectrum, and now the most commonly used method is time-dependent (such as TD-DFT) for calculation.
|UV Spectrum Prediction Service
|Depends on the time you need to simulate and the time required for the system to reach equilibrium.
|Product delivery mode
|The simulation results provide you with the raw data and analysis results of molecular dynamics.
CD ComputaBio's UV spectrum prediction service can reduce the cost of subsequent experiments. UV 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. If you want to know more about service prices or technical details, please feel free to contact us.
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