Periodic Reporting for period 1 - NAP-QDYS (Nitroaromatics photophysics and photochemistry: a quantum dynamics study)
Reporting period: 2016-02-01 to 2018-01-31
The main results obtained so far are: characterization of all main photophysical and photochemical decay paths of nitrobenzene, including the characterization of two non-previously reported reactive singlet-triplet crossing regions leading respectively to nitric oxide and epoxide ring formation, and the evaluation of a possible roaming path mediated by a conical intersection between the S1 and S0 states; characterization of the main critical points and decay paths for 1- and 2-nitronaphthalene, comparing the main similarities and differences among the three molecules; improvement of the DD-vMCG code in the Quantics package so to be able to treat both vibronic and spin-orbit couplings; resuls on the timescale and amount of population transfers between both singlet and triplet states after excitation of the S1 state of the three compounds, based on DD-vMCG dynamics.
The results obtained during the project were disseminated through talks and poster in various congresses and conferences. In particular: 4 four talk were delivered, five posters were presented; a total of eleven scientific meetings were attended. The various results obtained on nitrobenzene were published in the Journal of Chemical Theory and Computation (JCTC 2017, 13, 2777-2788).