Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries

Publication date: Available online 26 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Jens Spanget-LarsenAbstractThe title compound is generally acknowledged to have a planar D2h symmetrical molecular geometry in the ground state S0, and previous theoretical and experimental investigations seem to support the assumption of similar planar geometries in the excited singlet and triplet electronic states, S1 and T1. But a variety of theoretical models predict non-planar equilibrium geometries for these states: In the lowest excited singlet state (S1) a twisted, propeller-like geometry with D2 symmetry is predicted, while a strongly puckered, biradicaloid dienediyl-like structure is predicted for the triplet state (T1).Graphical abstract

Source: Computational and Theoretical Chemistry - July 27, 2019 Category: Chemistry Source Type: research