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. 2015 May 26;6(8):4690–4697. doi: 10.1039/c5sc01226k

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 exλ bg /nm 77 111 94 92 57 86 100
Δ λ abλ 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 Created by potrace 1.16, written by Peter Selinger 2001-2019 C-plane.

fBand gap between the HOMO and LUMO.

gPeak excitation wavelength at lower energy area.