Density functional study of nitroprusside: mechanism of the photochemical formation and deactivation of the metastable states

摘要

In this article, we present a theoretical investigation about the mechanism of the photochemical formation and deactivation of the metastable states observed in nitropruside ions. The quantum chemical calculations are based on density functional theory. The peculiar photochemical and photophysical behavior of this molecule has attracted chemists' interest for a while. Due to this interest, many details on the nature of nitroprusside's ground state and its two metastable states were known. However, a clear picture of the reaction pathways between the three minima on the ground-state potential energy curve was still missing. By studying the excited states corresponding to all three minima, we could set up in this work, a model explaining the photochemistry and photophysics responsible for the population of the three different states on the ground-state potential energy curve.