Methoxyphenyl-substituted derivatives of indolo[3,2-b]carbazole: structure. properties relationship
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1 Methoxyphenyl-substituted derivatives of indolo[3,2-b]carbazole: structure properties relationship Jurate Simokaitiene, Egle Stanislovaityte, Juozas V. Grazulevicius *, Vygintas Jankauskas, Rong Gu, Wim Dehaen, Yi-Chen Hung, Chao-Ping Hsu Department of rganic Technology, Kaunas University of Technology, Radvilenu pl. 19, LT , Kaunas, Lithuania Department of Solid State Electronics, Vilnius University, Sauletekio al. 9, LT-2040, Vilnius, Lithuania Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium Institute of Chemistry, Academia Sinica, 128 Sec.2 Academia Road,Taipei 115, Taiwan SUPPRTIG IFRMATI Table of Contents Experimental Methods S2 1 H and 13 C MR Spectra of Compound 2 S3 1 H and 13 C MR Spectra of Compound 3 S5 1 H and 13 C MR Spectra of Compound 4 S7 1 H and 13 C MR Spectra of Compound 5 S9 1 H and 13 C MR Spectra of Compound 6 S11 The details of quantum chemical calculations S13 S1
2 1. Experimental Methods 1 H and 13 C MR spectra were recorded using 300 MHz ( 1 H), 75.4 MHz ( 13 C) spectrometers. All the data are given as chemical shifts δ (ppm) downfield from Si(CH 3 ) 4. Infrared (IR) spectra were recorded using FT-IR spectrometer. The samples of the solid compounds were performed in the form of KBr pellets. UV spectra of 10 5 M solutions of synthesized compounds in tetrahydrofuran (THF) were recorded using a microcell with an internal width of 1 mm. Steady state fluorescence spectra were recorded using spectrometer. Differential scanning calorimetry (DSC) measurements were carried out in a nitrogen atmosphere with at a heating rate of 10 ºC/min. Thermogravimetric analysis (TGA) were performed in a nitrogen atmosphere at a heating rate of 20 ºC/min. Cyclic voltammetry (CV) measurements were carried out by a three-electrode assembly cell. Ionization potentials (I p ) of the films of the synthesized compounds were measured by electron photoemission in air method. Hole drift mobilities were measured by a xerographic time of-flight (XTF) method. The thickness of the charge-transporting layers were 2 12 µm. The structures of the molecules were optimized using B3LYP density functionals and 6-31G* basis sets. Ground state calculation for the neutral and cationic molecules were performed with Hartree-Fock (HF) and density functional theory (DFT) calculation. Excitation energies were obtained with both configuration interaction singles (CIS) and time-dependent DFT (TDDFT) calculations. Unless stated otherwise, the basis set employed in all calculation in the present work was 6-31G*, and the B3LYP functional was used in all DFT and TDDFT calculations. All calculations were performed with a developmental version of Q-Chem. S2
3 2. 1 H and 13 C MR Spectra 3H 3H 7H 3H 1H 2H 2H 2H 1H 1H 1H 2H 2H 4H ppm H MR (300 MHz, CDCl 3, δ, ppm ) of compound 2. S3
4 CDCl ppm 13 C MR (75.4 MHz, CDCl 3, δ, ppm) of compound 2. S4
5 3H 3H 1H 3H 13H 1H 1H 1H 2H 2H 4H ppm 1 H MR (300 MHz, CDCl 3, δ, ppm ) of compound 3. S5
6 CDCl ppm 13 C MR (75.4 MHz, CDCl 3, δ, ppm) of compound 3. S6
7 3H 3H 13H 3H 1H 1H 1H 1H 4H 2H 2H ppm 1 H MR (300 MHz, CDCl 3, δ, ppm ) of compound 4. S7
8 CDCl ppm 13 C MR (75.4 MHz, CDCl 3, δ, ppm) of compound 4. S8
9 36H 2H 4H 4H 2H 4H 4H 1H 1H 6H ppm 1 H MR (300 MHz, CDCl 3, δ, ppm ) of compound 5. S9
10 CDCl ppm 13 C MR (75.4 MHz, CDCl 3, δ, ppm) of compound 5. S10
11 2H 18H 18H 4H 6H 6H 6H 1H 2H 1H ppm 1 H MR (300 MHz, CDCl 3, δ, ppm ) of compound 6. S11
12 CDCl ppm 13 C MR (75.4 MHz, CDCl 3, δ, ppm) of compound 6. S12
13 3. The details of quantum chemical calculations Figure S1: The optimized structure of molecules 2, 3 and 4. Dashed lines indicate CH-π interaction between the pentyl and the nearby methoxyphenyl substituents. S13
14 Figure S2. Definition for the dihedral angles reported. S14
15 All the optimized geometries with Q-chem 3.2 suite of program are as follows Compound 1 HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C H C C C C H C H C H H H C S15
16 H H C H H C H H C H H C H H H C C C C C H C H H H C C C C H C H C H H H S16
17 Compound 2 HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C H C C C C H C H C H H C H H S17
18 C H H C H H C H H C H H H C C C C C H C H H H C C C C H C H C H H C H H H C H H H S18
19 Compound 3 HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C H C C C C H C H C H C H H C S19
20 H H C H H C H H C H H H C C C C C H C H H H C C C C H C H C H H H C H H H C H H H S20
21 Compound 4 HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C H C C C C C H C H C H H C H H S21
22 C H H C H H C H H H C C C C C H C H H H C C C C H C C H H H H H C H H H C H H H S22
23 Compound 5 HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy= Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C C C C C C H C H H H C C C S23
24 C H C H C H C C C C H C H C H C C C C H C H C H H C C C C H C H C H H C H H H C H H H C C C H S24
25 H H C H H H C H H H C H H H C H H H C H H H C C C H H H C H H H C H H H C H H H C H H H C H H H S25
26 Compound 6 HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C C C C C C H C H H H C C S26
27 C C H C H C H C C C C H C H C H C C C C H C H C H C C C C H C H C H H H C H H H C H H H C C H S27
28 H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H S28
![6-pentyl-5,11-dihydroindolo[3,2-b]carbazole(M1) HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = 2036.425418 Hartree HF SCF Energy = -992.727306 Hatree DFT SCF Energy = -999.](/docs-images/96/128731307/images/29-0.jpg "258765 Hatree --------------------------------------------------------------------------------------- Atoms Coordinates (Angstroms) X Y Z")
29 6-pentyl-5,11-dihydroindolo[3,2-b]carbazole(M1) HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C H C H H C H H C H H C H H C H H H S29
30 C C C C C H C H H H H H pentyl-5,11-dihydroindolo[3,2-b]carbazole(M2) HF/6-31G(d) B3LYP/6-31G(d) C1 symmetry uclear Repulsion Energy = Hartree HF SCF Energy = Hatree DFT SCF Energy = Hatree Atoms Coordinates (Angstroms) X Y Z C C C C C C H H H H C C C C C C S30
31 C C C C C H C H H H C C C C H C H C H C C C C H C H C H C C C H H H C H H H C H H H C H H H C H H S31
32 H C H H H C C C H H H C H H H C H H H C H H H C H H H C H H H H H S32
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