TY - JOUR
T1 - Dibenzo-p-dioxin
T2 - Twisted and puckered excited state molecular geometries
AU - Spanget-Larsen, Jens
PY - 2019/9/15
Y1 - 2019/9/15
N2 - The 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).
AB - The 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).
KW - Dibenzo-p-dioxin
KW - Excited state nuclear configurations
KW - Density functional theory (DFT)
KW - Time-dependent DFT
KW - Double hybrid methods
KW - Configuration interactio
KW - Triplet spin populations
U2 - 10.1016/j.comptc.2019.112551
DO - 10.1016/j.comptc.2019.112551
M3 - Journal article
VL - 2019
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1164
M1 - 112551
ER -