Supplementary Material

Theoretical investigations on electronic structures and photophysical properties of N-heteroaryl carbazole derivatives as host materials

Ling-Ling Zhang, He Ren, Yan Zhang, Rong-Shun Wang, and Xiu-Mei Pan*

Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, 130024 Changchun, People’s Republic of China

* Corresponding author E-mail: ; Tel.: +86-431-85099963; Fax: +86-431-85099511.

Table S1 The total energies (a.u.), HOMO and LUMO energies, and IP(v) and EA(v) values in eV and the absorption wavelengths of syn- and anti-type configurations of m-type molecules.

Mol. / Type / E(a.u.) / HOMO / LUMO / IP(v) / EA(v) / λabs(nm)
mph / syn / –1726.907825 / –5.38/–5.50a / –1.23/–1.37a / 6.39/6.50a / –0.32/–0.34a / 295/296,331b
anti / –1726.907713 / –5.38 / –1.19 / 6.35 / –0.36 / 297
mpy / syn / –1742.950457 / –5.32/–5.41a / –1.44/–1.63a / 6.32/6.44a / –0.46/–0.51a / 306/296,331b
anti / –1742.949748 / –5.39 / –1.46 / 6.35 / –0.49 / 307
mpm / syn / –1758.994061 / –5.45/–5.69b / –1.92/–2.30b / 6.37 / –0.91 / 307/296,330b
anti / –1758.993676 / –5.51 / –1.91 / 6.36 / –0.95 / 307

a Energy levels, IPs and EAs measured by same theoretical method in ref.18.

b Data from ref. 17.

Table S2 Selected inter-ring distances (Angstroms) and torsion angles (Degrees) of the considered molecules in the lowest triplet state.

Mol. / aD-π / π-A / A-π / π-D / μ
mph / 1.424/65.354 / 1.487/–33.437 / 1.487/46.597 / 1.418/49.588 / 3.086
mpy / 1.415/50.507 / 1.403/0.919 / 1.489/28.836 / 1.420/54.937 / 2.852
mpm / 1.405/46.919 / 1.417/4.894 / 1.489/16.304 / 1.423/54.539 / 5.828
pph / 1.410/–49.429 / 1.423/5.354 / 1.423/–5.355 / 1.410/49.430 / 0.000
ppy / 1.409/–48.453 / 1.422/4.429 / 1.421/–0.683 / 1.410/48.755 / 1.651
ppm / 1.407/–47.838 / 1.418/1.540 / 1.421/–0.118 / 1.410/48.397 / 2.257

a D, carbazole; π, phenyl; A, heteroaryl.

Table S3 Absorption spectra obtained by the TDDFT//B3LYP/6-31+G* for all the studied compounds.

Mol. / Electron
transition / λ(nm)/ƒ / Main composition
configurationa / Expb
mph / s0→s1 / 340/0.0001 / H-1→L:0.647 / 296,331
s0→s7 / 304/0.2512 / H→L+4:0.490
mpy / s0→s1 / 368/0.0001 / H-1→L:0.568 / 296,331
s0→s7 / 315/0.0784 / H→L+3:0.471
mpm / s0→s1 / 421/0.0054 / H→L:0.685 / 296,330
s0→s10 / 315/0.0560 / H→L+4:0.658
pph / s0→s1 / 366/0.7621 / H→L:0.684
s0→s10 / 286/0.7936 / H-4→L:0.648
ppy / s0→s1 / 396/0.7269 / H→L:0.686
s0→s10 / 297/0.9047 / H-4→L:0.646
ppm / s0→s1 / 414/0.6546 / H→L:0.685
s0→s7 / 317/0.0886 / H→L+3:0.644

a H and L are HOMO and LUMO, respectively.

b As solid film in ref. 17.

Fig. S1 The optimized ground-state geometries of syn- and anti-type configurations of m-type molecules.

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