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1 ELECTRONIC SUPPLEMENTARY MATERIAL Electronic structure of positive and negative polarons in functionalized dithienylthiazolo[5,4-d]thiazoles: a combined EPR and DFT study Yun Ling, a Sarah Van Mierloo, b Alexander Schnegg, c Matthias Fehr, c Peter Adriaensens, b Laurence Lutsen, b Dirk Vanderzande, b Wouter Maes, b Etienne Goovaerts a and Sabine Van Doorslaer *,a 1. DFT computations 1.1. Positive polaron of Th-DTTzTz Majority species Cartesian coordinates (in Å) C S N C C S N C C C C C S C C C C S C C C C S C C C C S C C H H H H H
2 H H H C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H Table S1. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT g x g y g z value r x r y r z
3 Figure S1. Positions of the g x and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g y axis being perpendicular to it Minority species Figure S2. Spin density distribution of a minority conformer of the positive Th-DTTzTz polaron. Red: negative spin density, blue: positive spin density. Contour levels are set at and , respectively. Cartesian coordinates (in Å) C C C
4 C S C C C C S C S N C C S N C C C C C S C C C C S C C H H H H H H H H C H H H H C C C C C C C H H H H H H H H H
5 H H H C C H H H H H H H H H H Table S2. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z Figure S3. Positions of the g x and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g y axis being perpendicular to it.
6 1.2. Negative polaron of Th-DTTzTz Majority species Figure S4. Spin density distribution of a majority conformer of the negative Th-DTTzTz polaron. Red: negative spin density, blue: positive spin density. Contour levels are set at and , respectively. Cartesian coordinates (in Å) C S N C C S N C C C C C S C C C C S C C C C
7 S C C C C S C C H H H H H H H H C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H
8 Table S3. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z Figure S5. Positions of the g y and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g x axis being perpendicular to it.
9 Minority species Figure S6. Spin density distribution of a minority conformer of the negative Th-DTTzTz polaron. Red: negative spin density, blue: positive spin density. Contour levels are set at and , respectively. Cartesian coordinates (in Å) C C C C S C C C C S C S N C C S N C C C C C S C
10 C C C S C C H H H H H H H H C H H H H C C C C C C C H H H H H H H H H H H H C C H H H H H H H H H H
11 Table S4. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z Figure S7. Positions of the g y and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g x axis being perpendicular to it.
12 1.3. Positive polaron of 4-CN-Ph-DTTzTz Majority species Figure S8. Spin density distribution of a majority conformer of the positive 4-CN-Ph-DTTzTz polaron. Red: negative spin density, blue: positive spin density. Contour levels are set at and , respectively. Cartesian coordinates (in Å) C S N C C S N C C C C C S C C C C S C C H H
13 C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C H H H H H H
14 H H N N Table S5. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z Figure S9. Positions of the g x and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g y axis being perpendicular to it.
15 Minority species Figure S10. Spin density distribution of a minority conformer of the positive 4-CN-Ph-DTTzTz polaron. Red: negative spin density, blue: positive spin density. Contour levels are set at and , respectively. Cartesian coordinates (in Å) C C C C C C C C S C S N C C S N C C C C C S C
16 C C C C C H H H H H H C H H H H C C C C C C C H H H H H H H H H H H H C C H H H H H H H H H H C C C C H H H H C
17 N C N Table S6. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z Figure S11. Positions of the g x and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g y axis being perpendicular to it Negative polaron of 4-CN-Ph-DTTzTz Majority species Cartisian coordinates (in Å) C S N
18 C C S N C C C C C S C C C C S C C H H C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H C
19 C C C C C C C C C C C C C H H H H H H H H N N Table S7. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z
20 Figure S12. Positions of the g y and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g x axis being perpendicular to it Minority species Figure S13. Spin density distribution of a minority conformer of the negative 4-CN-Ph-DTTzTz polaron. Red: negative spin density, blue: positive spin density. Contour levels are set at and , respectively.
21 Cartesian coordinates (in Å) C C C C C C C C S C S N C C S N C C C C C S C C C C C C H H H H H H C H H H H C C C C C C C H H H H H H H H
22 H H H H C C H H H H H H H H H H C C C C H H H H C N C N Table S8. Principal g values and direction cosines (r x,r y,r z ) of g tensor axes in lab frame in which molecular coordinates are defined as obtained via DFT. g x g y g z value r x r y r z
23 Figure S14. Positions of the g y and g z axis versus the molecular structure. Both axes are in the plane of the molecule, the g x axis being perpendicular to it.
24 1.5 Rotation barrier for alkyl side chain The alkyl rotation barrier was calculated for the dominant species of the positive polaron of Th- DTTzTz (Figure S15). The computations were performed in vacuum using the same functional/basis set combinations as for the other computations. The computations support that rotational disorder can be the reason why no clear contribution of the H E protons is found in the ENDOR spectra (see main text). Figure S15. Computation of the rotation energy barrier. Rotation around one bound was considered as indicated in the top cartoon.
25 2. Experimental results N HYSCORE of positive polaron of Th-DTTzTz Figure S16. Comparison of the experimental (black) and simulated (red) HYSCORE spectrum of an I 2 -induced positive Th-DTTzTz polaron. The simulations are done assuming the DFT-computed spin Hamiltonian values of Table 3 (main text) (the contributions of both equivalent nitrogen nuclei are included). 2.2 Light-induced EPR spectrum of the 4-CN-Ph-DTTzTz:MDMO-PPV blend Figure S17. Light-induced W-band ESE-detected EPR spectrum of a 4-CN-Ph-DTTzTz:MDMO- PPV (1:1) blend. The experiment is given in solid black, The simulation (red dashed line) is performed using the principal g values of Table 1 (main text). The second signal corresponds to the positive MDMO-PPV polaron (see reference 14 of main text).
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