Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde.

ABSTRACT: ortho-Nitrobenzaldehyde (oNBA) is a well-known photoactivated acid and a prototypical photolabile nitro-aromatic compound. Despite extensive investigations, the ultrafast relaxation dynamics of oNBA is still not properly understood, especially concerning the role of the triplet states. In this work, we provide an in-depth picture of this dynamics by combining single- and multireference electronic structure methods with potential energy surface exploration and nonadiabatic dynamics simulations using the Surface Hopping including ARbitary Couplings (SHARC) approach. Our results reveal that the initial decay from the bright ππ* state to the S₁ minimum is barrierless. It involves three changes in electronic structure from ππ* (ring) to nπ* (nitro group),

SUBMITTER: Voros D 

PROVIDER: S-EPMC10364085 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature