This manuscript gives a summary of photoinduced processes in several Nitropolycyclic
Aromatic Hydrocarbons (NPAHs) (nitronaphthalene, nitrofluorene, nitroanthracene,
and nitropyrene) as well as the results of the TD-DFT calculations of the excited
states and the geometries in the ground and first singlet excited electronic states of three
isomers of nitrophenanthrene (1NPh, 3NPh, and 9NPh) which are presented for the first
time. The decay of the first excited singlet state can lead to different pathways depending
on a variety of factors: the energy gap between the S1 state and the nearest state from the
triplet manifold, geometries of the electronic states, electronic configuration of the states,
etc. The gas phase NPAH molecule can bind to particulate matter in the atmosphere and
different solvents present in the aerosol can activate or inhibit photoprocesses. These
events depend strongly on the solvent polarity. We reviewed experimental studies that explored these variations
of photoinduced processes in conjuction with TD-DFT and ab initio computations.
Keywords: Nitrated polycyclic aromatic hydrocarbons, photochemistry, excited electronic states, time-resolved photoelectron spectroscopy, density
functional theory, solvent effects, nitrophenanthrenes.
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