Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case.

ABSTRACT: In this paper we tackle the challenge of gaining control of the photophysical properties of PAHs through a site-specific N-doping within the structural aromatic framework. By developing a simple predictive tool that identifies C(sp²)-positions that if substituted with a heteroatom would tailor the changes in the absorption and emission spectral envelopes, we predict optimal substitutional patterns for the model peri-xanthenoxanthene (PXX) PAH. Specifically, TDDFT calculations of the electron density difference between the S₁ excited state and S₀ ground state of PXX allowed us to identify the subtleties in the role of sites i.e., electron donating or withdrawing character on excitation. The replacement of two C(sp²)-atoms with two N-

SUBMITTER: Valentini C 

PROVIDER: S-EPMC9159094 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature