Ab Initio Study of Decay Dynamics of 1-Nitronaphthalene Initiated from the S2 (ππ* + nNO π*) State

The Journal of Physical Chemistry. a
Meng YangXuming Zheng

Abstract

Irradiation of nitro-PAHs in solution at ambient conditions leads to formation of its lowest excited triplet, dissociation intermediates nitrogen oxide (NO•) and aryloxy radical (Ar-O•). Experimental and theoretical studies demonstrated that Franck-Condon excited singlet state SFC(ππ*) to a receiver, higher-energy triplet state Tn(nπ*) controlled the ultrafast population of the triplet state and, hence, the slight fluorescence yield of nitronaphthalenes. However, the detailed information about the curve-crossings of potential energy surfaces and the major channels for forming T1species and Ar-O•radical were unclear. Here, by using the CASSCF//CASPT2 method, an efficient decay channel is revealed: S2-FC-1NN→ S2-MIN-1NNor S2T3-MIN-1NN→ T3-MIN-1NNor T3T2-MIN-1NN→ T2-MIN-1NNor T2T1-MIN-1NN→ T1-MIN-1NN. This explains the high yield of T1-1NNspecies and minor yield of Ar-O•and NO•radicals. The calculation results suggest the bifurcation processes take place predominantly after the internal conversion to the T1-1NNstate via T2T1-MIN-1NN, one leads to T1-MIN-1NN, while the other to T1-MIN-ISOto produce Ar-O•and NO•radicals.

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Citations

Oct 16, 2021·The Journal of Physical Chemistry Letters·Katarzyna Rybicka-JasińskaValentine I Vullev
Nov 5, 2021·Chemical Communications : Chem Comm·William Rodríguez-CórdobaJorge Peon

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