moment between the ground state and the k-spin sub-levels of the triplet T 1 . Both
the S 0 electronic ground state and triplet T 1 states were fully optimized at the
DFT/B3LYP level.
In the pioneering study performed on the reference complex [Ir (ppy) 3 ], and the
piq-substituted complexes depicted in Scheme 3, neither solvent nor vibronic
coupling effects have been included. The electric dipole moments associated with
the transitions between T 1 and the ten lowest T n triplets and between S 0 and the ten
lowest S n singlets, as well as SOC matrix elements between T 1 , S 0 , and the ten
lowest S n singlet states have been computed [123].
From this detailed investigation it has been shown that at vertical S 0 ! T 1
transition the T 1 state is highly delocalized over the three ligands with a mixed
LC/MLCT character. When relaxed to its minimum potential energy, T 1 becomes
Scheme 3 Structure of the [Ir (piq) x (ppy) 3Àx ] complexes
396
C. Daniel
the S 0 electronic ground state and triplet T 1 states were fully optimized at the
DFT/B3LYP level.
In the pioneering study performed on the reference complex [Ir (ppy) 3 ], and the
piq-substituted complexes depicted in Scheme 3, neither solvent nor vibronic
coupling effects have been included. The electric dipole moments associated with
the transitions between T 1 and the ten lowest T n triplets and between S 0 and the ten
lowest S n singlets, as well as SOC matrix elements between T 1 , S 0 , and the ten
lowest S n singlet states have been computed [123].
From this detailed investigation it has been shown that at vertical S 0 ! T 1
transition the T 1 state is highly delocalized over the three ligands with a mixed
LC/MLCT character. When relaxed to its minimum potential energy, T 1 becomes
Scheme 3 Structure of the [Ir (piq) x (ppy) 3Àx ] complexes
396
C. Daniel