NAP-QDYS · Nitroaromatics photophysics and photochemistry: a quantum dynamics study

Nitroaromatics photophysics and photochemistry: a quantum dynamics study

The main problem addressed in the present project was the study and characterization of the photophysics and photochemistry of the nitroaromatic compounds nitrobenzene, 1-nitronaphthalene, and 2-nitronaphthalene. This task was pursued performing both static ab-initio electronic structure theory computations and quantum dynamics simulations. In particular the CASSCF and CASPT2 methods were employed as electronic structure theory methods, while the dynamics were performed using mainly the vMCG method in its DD-vMCG version. The overall objectives of the work were: characterize the decay paths and related critical points accounting for the photoindunced known phenomena in the systems; identify the timescale for the known ultrafast internal conversion processes and singlet-triplet intersystem crossing processes happening in the molecules; evaluate the importance of the roaming mechanism in the photochemistry of the mentioned compounds. The work is important for society because it leads to a significant increase of the knowledge of the photophysics and photochemistry of the reported molecules, which are key in various important fields: all three molecules are common urban atmospheric pollutants whose undergone photodegradation under solar exposure; nitroaromatic molecules, a family of compound here well represented by the selected systems, are normally employed in the drug delivery sector due to their ability to photorelease nitrogen oxide, which in turn has various fundamental biological effects on the human body; nitroaromatics systems, and in particular nitrobenzene, are used as prototypes for energetic materials.

Data: CORDIS, © European Union