Table 2. Some parameters related to the molecular conformations of the polymorphs of THPs 1–3 .
THP | 1 |
2 |
3 |
||||
Pol a | 1b | 1c | 2c | 2c′ | 3p | 3b | 3c |
PM b | RS | RR/SS | RS | RR/SS | RS | RR/SS | RR/SS |
λ em c /nm | 434 | 484 | 469 | 484 | 425 | 445 | 468 |
ΔE 1 d /eV | 2.86 | 2.57 | 2.65 | 2.57 | 2.92 | 2.79 | 2.66 |
α e /° | 49.24 | 36.46 | 48.62 | 31.81 | 53.04 | 43.50 | 34.50 |
ΔE 2 f /eV | 4.47 | 4.17 | 4.50 | 4.22 | 4.55 | 4.45 | 4.29 |
λ bg f /nm | 278 | 298 | 276 | 295 | 273 | 279 | 290 |
λ ex g /nm | 355 | 409 | 370 | 387 | 330 | 365 | 390 |
Δ λ ex–λ bg /nm | 77 | 111 | 94 | 92 | 57 | 86 | 100 |
Δ λ ab–λ bg /nm | 39 | 19 | 41 | 22 | 47 | 41 | 30 |
aPol: polymorph.
bPM: packing mode.
cPeak emission wavelength.
dThe energy of the peak emission wavelength.
eDihedral angle between phenyl C and the –C C-plane.
fBand gap between the HOMO and LUMO.
gPeak excitation wavelength at lower energy area.