Introduction to Molecular Modelling: Part 10 (Absorption spectra)

In this post, I will cover the prediction of electronic spectra with computational chemistry. Electronic spectra usually indicate spectroscopy in the ultraviolet-visible region. Most dyes that absorb or emit light in the visible region, do so due to electronic transitions (π → π* or n→π*). Many aromatic compounds also have strong absorptions in the UV region and often show fluorescence (this is used for visualisation of TLC plates in laboratory for example). The whole branch of photochemistry is dedicated to understanding the processes that occur when light (might not be visible light) is absorbed, and electrons are excited from one level to the other. Computational chemistry is one of the tools that help in understanding photochemical processes. Reasonably accurate predictions of UV/vis absorption spectra can be obtained easily from calculations. This has twofold advantages: firstly, the calculation helps in assigning peaks or otherwise interpreting experimental spectra, and secondly, calculations are often faster and cheaper than a full experimental study and therefore can act as a preliminary guide for what experiments to run or which compounds to synthesize. <a href="https://shoubhikrmaiti.medium.com/introduction-to-molecular-modelling-part-10-absorption-spectra-d9a16adbf361">Click Here</a>