Table 6 SOC-TD-DFT vertical S n , T n ! S 0 transition energies (in eV) and corresponding
emission wavelengths (in nm) of the lowest relaxed singlet and triplet states of [Re(Cl)
(CO) 3 (bpy)] 11, [Re(Br)(CO) 3 (bpy)] 12, and [Re(I)(CO) 3 (bpy)] 13 calculated in CH 3 CN (adapted
from Gourlaouen et al. [121])
State
Vertical S n , T n ! S 0
transition energy (in eV)
Emission wavelength (in nm)
with SOC
X ¼ Cl 11
a
3
A
00
2.048
610 (A
00 )
2.049
610 (A
0 )
2.060
607 (A
0 )
a
3
A
0
2.171
575 (A
00 )
2.172
576 (A
0 )
2.191
570 (A
00 )
a
1
A
00
2.173
575 (A
00 )
b
1
A
0
2.521
496 (A
0 )
b
3
A
00
2.593
482 (A
0 )
2.648
472 (A
00 )
2.681
466 (A
00 )
X ¼ Br
a 12
T 1 a
3
A
00
2.054
609 (A
00 )
2.055
608 (A
0 )
2.069
604 (A
0 )
T 2 a
3
A
0
2.130
587 (A
00 )
2.130
587 (A
0 )
2.145
583 (A
00 )
S 1 a
1
A
00
2.169
576 (A
00 )
S 2 b
1
A
0
2.475
505 (A
0 )
T 3 b
3
A
00
2.565
487 (A
0 )
2.675
467 (A
00 )
2.675
467 (A
0 )
X ¼ I 13
a
3
A
00
2.017
620 (A
00 )
2.018
619 (A
0 )
2.043
612 (A
0 )
a
3
A
0
2.016
620 (A
00 )
2.017
620 (A
0 )
2.027
617 (A
00 )
a
1
A
00
2.102
595 (A
00 )
b
1
A
0
2.164
577 (A
0 )
b
3
A
00
2.443
512 (A
0 )
2.589
483 (A
0 )
2.609
479 (A
00 )
a
The labels S n and T n are used in Sect. 5.3 dedicated to the ultra-fast luminescence decay of
[Re (Br)(CO) 3 bpy]
400
C. Daniel