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1 Supplementary Information Synthesis of perylene imide diones as platforms for the development of pyrazine based organic semiconductors Paula de Echegaray, a María J. Mancheño, a Iratxe Arrechea-Marcos, b Rafael Juárez, c Guzmán López-Espejo, b J. Teodomiro López Navarrete, b María Mar Ramos, c Carlos Seoane, a Rocío Ponce Ortiz, b* José L. Segura a* a Departamento de Química Orgánica I. Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Madrid (Spain). b Departamento de Química Física, Facultad de Ciencias, Universidad de Málaga, 29071, Málaga (Spain) c Departamento de Tecnología Química y Ambiental, Universidad Rey Juan Carlos, Madrid (Spain) rocioponce@uma.es; segura@ucm.es Index. 1- Spectroscopic and electrochemical characterization of compounds NMR Spectra of compounds Mass Spectra H-NMR of compound PITa and 6a at different concentrations PITa NOESY spectrum Organic Field Effect Transistors Theoretical calculations References 51 1
2 1. SPECTROSCOPIC AND ELECTROCHEMICAL CHARACTERIZATION OF NITb, PITa, PITb AND PIIT 1.1 UV-Vis 1,6 1,4 PITa 10-6 M M M 10-7 M 1,4 1,2 PITb 10-4 M M M M 1,2 1,0 1,0 ABS (u.a.) 0,8 0,6 Abs(u.a.) 0,8 0,6 0,4 0,4 0,2 0,2 0, , λ(nm) λ (nm) SI.Fig 5. UV-Visible spectra of PITa, PITb and PITT in CH 2 Cl 2 at different concentrations 2
3 ABS(u.a.) 1,0 0,8 0,6 0,4 PITT M M M M M M 0,2 0, λ(nm) SI.Fig 6. UV-Visible spectra of PITT in CH 2 Cl 2 at different concentrations 1.2 CYCLIC VOLTAMPEROMETRY 3,0x10-5 1,5x10-5 2,5x10-5 1,0x10-5 2,0x10-5 5,0x10-6 1,5x10-5 I(A) 0,0 I(A) 1,0x ,0x10-6 5,0x10-6 0,0-1,0x ,0x ,5x ,0x ,5-2,0-1,5-1,0-0,5 0,0 0,5 1,0 1,5 2,0-2,5-2,0-1,5-1,0-0,5 0,0 0,5 1,0 1,5 2,0 E vs E 1/2 Fc/Fc+ (V) E vs E 1/2 Fc/Fc+ (V) SI.Figure 7: Cyclic voltamperometry of PITa in CH 2 Cl 2 ( M) at 30 ºC SI. Figure 8: Cyclic voltamperometryof PITbin CH 2 Cl 2 ( M) 1,5x10-5 3,0x10-5 I(A) 1,0x10-5 5,0x10-6 0,0-5,0x10-6 I(A) 2,0x10-5 1,0x10-5 0,0-1,0x ,0x ,5x ,5-2,0-1,5-1,0-0,5 0,0 0,5 1,0 1,5 2,0 E vs E 1/2 Fc/Fc (V) SI.Figure 9: Cyclic voltamperometry ofnitb in CH 2 Cl 2 ( M). -2,0x ,5-2,0-1,5-1,0-0,5 0,0 0,5 1,0 1,5 2,0 E vs E 1/2 Fc/Fc SI.Figure 10: Cyclic voltamperometry of PITT in CH 2 Cl 2 ( M) at 36 ºC. (V) 3
4 4,0x10-6 PITb PITa 2,0x10-6 0,0-2,0x10-6 I(A) -4,0x ,0x ,0x ,0x ,2x ,6-2,4-2,2-2,0-1,8-1,6-1,4-1,2-1,0-0,8-0,6-0,4-0,2 0,0 1/2 E vs EFc/Fc+(V) SI. Figure11 : Reduction voltammograms of PITa (30ºC ) and PITb (r.t.) in CH 2 Cl 2 Table 1: a Referenced to SCE in CH 2 Cl 2 at room temperature (0.52 V vs Fc/Fc + ). b Referenced to SCE in CH 2 Cl 2 at 30ºC (0.52 V vs Fc/Fc + ).. c LUMO level estimated vs vacuum level from E LUMO =-4.44 ev - ee red 1. d Estimated from HOMO = LUMO d E GAP OP. (E GAP OP :optic gap). (V) (V) E GAP OP (V) LUMO c (ev) HOMO d (ev) PITa b PITb a NITa a NITb a PITT * *1. Irreversible reduction potential * Values calculated according to the following equations: = = h = J s -1 c = m s Q = ev E LUMO = e E HOMO =E LUMO - 4
5 2. NMR SPECTRA Spectra of NITb derivative and precursors 5
6 O N O O O NIDb 6
7 O N O N N S NITb O N O N N S NITb 7
8 PERYLENE SERIES. - PITa and precursors 8
9 Stannane 3 9
10 Compound 5a 10
11 Compound 6a O N O 6a O N O 6a 11
12 PIDa. 1 HNMR O N O O O PIDa PITa 12
13 - PITb and precursors 13
14 14
15 PIDb 15
16 PITb 16
17 PITT 3. MASS SPECTRA Compounds 5a, 6a, PIDa, PITa, PITT 17
18 18
19 19
20 Compounds 5b, 6b, PIDb, PITb, PITT O N O 5b 20
21 O N O N N S PITb 21
22 Compounds Nib, NIDb 22
23 4. 1 H NMR of PITa and 6a at different concentrations PITa 6 mm 2 mm 0,3 mm SI. Figure HNMR of compound PITa at different concentrations. 6 mm 2 mm 0,3 mm SI. Figure HNMR of imide 6a at different concentrations. 23
24 5. PITa NOESY spectrum SI. Figure 14. NOESY spectrum of compound PITa at 6 mm. 6. Organic Field Effect Transistors SI Figure 15. Transfer plots for vapor-deposited PITa FETs grown at 150ºC on HMDS-treated substrates (left), and vapor-deposited PITb FETs grown at 110ºC on OTS-treated substrates (right). V SD was kept at -80 V. 24
25 7. Theoretical calculations Methods: All calculations were performed using the program GAUSSIAN 09 Rev. B In all cases the functional B3LYP and a 6-31G** (6-31++G** for anions) basis were used following an unrestricted DFT method for the cation and anion radicals. For geometry optimizations an additional frequency calculation was performed showing no imaginary frequencies confirming the potential energy minimum nature of the geometry. Default options for energy minima search and integral accuracy were applied. SI.Figure 16.Geometries of compounds NITs and PITs Table 2. Relevant energetic values are summarized for PIT, NIT and PITT derivatives (all values in ev): HOMO LUMO Reorganization. energy Comp. λ h λ e NIT-a [a] -6,21 [a] -3,00 [a] 0,16 [a] 0,34 [a] NIT-b -6,22-3,01 0,09 0,32 PIT-a -5,62-3,17 0,11 0,25 PIT-b -5,64-3,18 0,10 0,24 PITT [a]: data alreadyreported in: Ponce Ortiz, R.; Herrera, H.; Mancheño, María J.; Seoane, C.; Segura, J. L.; Mayorga Burrezo, P.; Casado, J.; López Navarrete, T.; Facchetti, A.; Marks, T. J. Chem. Eur. J.2013, 19,
26 NIT-b HOMO NIT-b LUMO PIT-b HOMO PIT-b LUMO PITT HOMO PITT LUMO SI.Figure 17. Topologies of HOMO- LUMO orbitals - Geometries and energies of the compounds (coordinates in angstroms): NIT-a (Neutral) Total Energy: Hartree Atom x y z S C C C C N C
27 C N C C C C C C C C C C C O N C C C C C C C C C O H H H H H H H H H H H H H H H H H H H H H H H NIT-a (Cation radical) Total Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) 27
28 Atom x y z S C C C C N C C N C C C C C C C C C C C O N C C C C C C C C C O H H H H H H H H H H H H H H H H H H H
29 H H H H NIT-a (Anion radical) Total Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z S C C C C N C C N C C C C C C C C C C C O N C C C C C C C C C O H H H H H H H H H H
30 H H H H H H H H H H H H H NIT-b (Neutral) Energy: Hartree Atom x y z C C C C S N C C N C C C C C C C C C C C O N C C C C C C C C C C C
31 C C O H H H H H H H H H H H H H H H H H H H H H H H NIT-b (Cation radical) Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z C C C C S N C C N C C C C C C C C C C C
32 O N C C C C C C C C C C C C C O H H H H H H H H H H H H H H H H H H H H H H H NIT-b (Anion radical) Energy: Hartree. Atom x y z C C C C S N C
33 C N C C C C C C C C C C C O N C C C C C C C C C C C C C O H H H H H H H H H H H H H H H H H H H H H H H
34 PIT-a (Neutral) Energy: Hartree Atom x y z C C C C C C C C C C C C C C C C C C C C C N C C S C C N C C O N C C C C C C C C C O H H H H H
35 H H H H H H H H H H H H H H H H H H H H H H PIT-a (Cation radical) Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z C C C C C C C C C C C C C C C C C C C C C N C C
36 S C C N C C O N C C C C C C C C C O H H H H H H H H H H H H H H H H H H H H H H H H H H H PIT-a (Anion radical) Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z C
37 C C C C C C C C C C C C C C C C C C C C N C C S C C N C C O N C C C C C C C C C O H H H H H H H H H H H H
38 H H H H H H H H H H H H H H H PIT-b (Neutral) Energy: Hartree Atom x y z S C C C C N C C N C C C C C C C C C C C C C C C C C C C C C O
39 N C C C C C C C C C C C C C O H H H H H H H H H H H H H H H H H H H H H H H H H H H PIT-b (Cation radical) Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z S C C C
40 C N C C N C C C C C C C C C C C C C C C C C C C C C O N C C C C C C C C C C C C C O H H H H H H H H H H H
41 H H H H H H H H H H H H H H H H PIT-b (Anion radical) Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z S C C C C N C C N C C C C C C C C C C C C C C C C C C C C C
42 O N C C C C C C C C C C C C C O H H H H H H H H H H H H H H H H H H H H H H H H H H H PITT (neutral) Energy: Hartree. Atom x y z
43
44 PITT (Cation radical) Energy: Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z
45
46 PITT (Anion radical) Energy: = Hartree. S 2 before and (after) spin annihilation = (0.750) Atom x y z
47 Model compounds for dimers Bisimide 6-H Total Energy: = hartree Atom x y z C C C C C C
48 C C C C C C C C C C C C C C C C C O N C O H H H H H H H H H H H H H NIT-H Total Energy: Hartree Atom x y z S C C C C N C C N C C C
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