Computer simulation of photoinduced molecular motion and reactivity

Abstract

The use of the computer to simulate light induced chemical processes has given access to a detailed description of the molecular motion and mechanism underlying the reactivity of organic and bio-organic chromophores. Thus, different computational strategies and tools can now be operated like “virtual spectrometers” to characterize the photoinduced molecular deformation and reactivity of a given chromophore. Furthermore, a systematic computer investigation of a wide range of photochemical organic reactions during the last decade, has lead to novel concepts that allow the chemist to formulate the mechanism of a photochemical reaction in a rigorous way and with a language which is familiar to chemists.