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1 Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006
2 Twisting of Conjugated Oligomers and Polymers: Case Study of Oligo- and Polythiophene Sanjio S. Zade and Michael Bendikov* Department of Organic Chemistry, Weizmann Institute of Science, Rehovot, Israel Tel: ; Fax: S1
3 Twist angle 0 View 1 View S2
4 8 Figure 1 cont. S3
5 S4
6 Figure 1 cont. S5
7 S6
8 Figure 1 cont. S7
9 Figure S1: Two views of optimized sexithiophene each for increment of 2 interring torsion angle S8
10 Figure S2: PBC (B3LYP/6-31G*) optimized unit cell (24 monomers) of the polymer with 15 interring twist angle (Spiral Conformation) Figure S3: PBC (B3LYP/6-31G*) optimized unit cell (12 monomers) of the polymer with 30 interring twist angle (Spiral Conformation) S9
11 Figure S4: PBC (B3LYP/6-31G*) optimized unit cell (6 monomers) of the polymer with 60 interring twist angle (Spiral Conformation) S10
12 Figure S5: PBC (B3LYP/6-31G*) optimized unit cell (4 monomers) of the polymer with 90 interring twist angle (Spiral Conformation) Figure S6: PBC (B3LYP/6-31G*) optimized unit cell of the polymer with 30 interring twist angle (updown Conformation) [2 monomer has taken as a unit cell] Figure S7: PBC (B3LYP/6-31G*) optimized unit cell of the polymer with 60 interring twist angle (updown Conformation) [2 monomer has taken as a unit cell] S11
13 Figure S8: PBC (B3LYP/6-31G*) optimized unit cell of the polymer with 90 interring twist angle (updown Conformation) [2 monomer has taken as a unit cell] Figure S9: PBC (B3LYP/6-31G*) optimized unit cell of the poly(3-methylthiophene) [2 monomer has taken as a unit cell] Figure S10: PBC (B3LYP/6-31G*) optimized unit cell of the poly(3,4-methylthiophene) [2 monomer has taken as a unit cell] (Interring bond angle: 68 ) S12
14 Figure S11: PBC (B3LYP/6-31G*) optimized unit cell of the poly(3,4-methylthiophene) [5 monomer has taken as a unit cell] (Interring bond angle: ~33 ) Figure S12: PBC (B3LYP/6-31G*) optimized unit cell of the polythiophene having 3,4-dimethyl groups on alternate thiophene ring [2 monomer has taken as a unit cell] (Interring bond angle: ~40 ) Figure S13: PBC (B3LYP/6-31G*) Optimized unit cell of the polythiophene having 3,4-diethyl groups on alternate thiophene ring [2 monomer has taken as a unit cell] (Interring bond angle: ~45 ) S13
15 Figure S14: PBC (B3LYP/6-31G*) Optimized unit cell of the polythiophene having 3,4-dibutyl groups on alternate thiophene ring [2 monomer has taken as a unit cell] (Interring bond angle: ~46 ) Figure S14: PBC (B3LYP/6-31G*) Optimized unit cell of the polycyclopenta[c]thiophene S14
16 6.1 6T 6.0 IP (ev) Figure S15. Change in IP values for the sexithiophene with twist angle S15
17 Tables for Relative Energies, Difference in Energies, Frontier Orbital Energies and Band Gaps Table S1. 6T Interring Relative Energy E (kcalmol -1 ) B3LYP/6-31G* Table S2. 6T-updown Interring Relative Energy E (kcalmol -1 ) B3LYP/6-31G* S16
18 Table S3. 15T Interring Relative Energy E (kcalmol -1 ) B3LYP/6-31G* Table S4. 6T Interring HOMO LUMO Gap Table S5. 6T-updown Interring HOMO (ev) LUMO (ev) Gap (ev) Table S6. 15T S17
19 Interring HOMO (ev) LUMO (ev) Gap (ev) Table S7. 6T-Radical Cation Interring Relative Energy E (kcalmol -1 ) B3LYP/6-31G* Table S8. 6T-radical Cation S18
20 Interring SOMO (α) LUMO Eg(α) HOMO SOMO (β) Eg(β) Table S9. 6T-radical Cation-TD Interring Eg(α) (ev) Eg(α) nm f Eg(β) (ev) Eg(β) nm f Table S10. 15T- Radical Cation Interring Relative Energy E (kcalmol -1 ) B3LYP/6-31G* Table S11. 15T-Radical Cation Interring SOMO (α) LUMO Eg(α) HOMO SOMO (β) Eg(β) S19
21 Table S12. 6T-Dication Interring Relative Energy E (kcalmol -1 ) B3LYP/6-31G* Table S13. 6T-dication Interring HOMO (ev) LUMO (ev) HOMO- LUMO Gap (ev) Table S14. 6T-Ionization Potential Interring Ionization Potential (ev) 6T E S20
22 Table S15. Charge Distribution in 6T cation radical at different twist angle. Ring 6T-0 6T-90 6T-150 6T-180 Number Table S16. Effect of twisting on band gap and relative energies in polythiophene (PBC- B3LYP/6-31G*). Twist Polythiophene angle Up-down twisting Spiral twisting Band gap (ev) E a (kcalmol -1 ) Band gap (ev) E (kcalmol -1 ) Table S17. Effect of arrangement (head-to-tail (HT) and head-to-head(hh)) on band gap and relative energies in polythiophene (PBC-B3LYP/6-31G*). S21
23 Absolute energy Twist angle Band Gap (ev) E a (kcalmol -1 ) Poly(3-methylthiophene)-HT Poly(3-methylthiophene)-HH polycyclopenta[c]thiophene Poly(3-ethylthiophene)-HT-conf Poly(3-ethylthiophene)-HT-conf Poly(3-ethylthiophene)-HH-conf Poly(3-ethylthiophene)-HH-conf Poly(3-ethylthiophene)-HH-planar b a energy difference compared to minimal structure. b constrained to be planar S22
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