Ab initio study on the excited states of pyrene and its derivatives using multi-reference perturbation theory methods.

ABSTRACT: Low-lying singlet excited states of pyrene derivatives originated from the ¹L_a and ¹L_b states of pyrene have decisive influences on their absorption and fluorescence emission behaviors. Calculation of these excited states with quantitative accuracy is required for the theoretical design of pyrene derivatives tailored to target applications; this has been a long-standing challenge for ab initio quantum chemical calculations. In this study, we explore an adequate computational scheme through calculations of pyrene and its phenyl-substituted derivatives using multi-reference perturbation theory (MRPT) methods. All valence π orbitals on the pyrene moiety were assigned to the active orbitals. Computational load was reduced by restricting the el

SUBMITTER: Shirai S 

PROVIDER: S-EPMC9051409 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature