Research Article
Effect of Electronic Acceptor Segments on Photophysical Properties of Low-Band-Gap Ambipolar Polymers
Table 1
Selected optimized bond length and dihedral angles of three polymers in the ground and excited state.
| | T-DPP | DPP-T | T-T | T-Ba(BTb/BBTc) | Ba(BTb/BBTc)-T | T-T | T-DPP | DPP-T | T-T | T-Ba(BTb/BBTc) | Ba(BTb/BBTc)-T |
| Ground-state | | | | | | | | | | | | Band lengtha | 1.44414 | 1.43808 | 1.44380 | 1.46121 | 1.46112 | 1.44365 | 1.43831 | 1.43780 | 1.44334 | 1.46211 | 1.46502 | Band lengthb | 1.44410 | 1.43750 | 1.44256 | 1.45332 | 1.45104 | 1.44133 | 1.43785 | 1.43708 | 1.44222 | 1.45462 | 1.45665 | Band lengthc | 1.44345 | 1.43563 | 1.43655 | 1.43691 | 1.43639 | 1.43502 | 1.43383 | 1.43406 | 1.43610 | 1.43885 | 1.44623 | Inter-intraa | 18.96641 | 17.96440 | −9.94571 | 21.51214 | 20.40410 | −9.96365 | 13.76026 | −11.22646 | 0.78283 | 23.92343 | −24.31071 | Inter-intrab | 19.37309 | 16.89443 | −7.72928 | −1.82834 | −1.24510 | −1.02007 | 11.78848 | −13.89113 | 5.17861 | −2.95138 | −0.50836 | Inter-intrac | 18.69428 | 15.32628 | −7.11406 | −0.27066 | −0.54157 | −4.32656 | 10.44882 | −12.26616 | 3.06632 | −0.08805 | −0.00809 |
| Excited state | | | | | | | | | | | | Band lengtha | 1.44101 | 1.42714 | 1.43019 | 1.44328 | 1.44280 | 1.41882 | 1.41232 | 1.42029 | 1.43002 | 1.45603 | 1.46231 | Band lengthb | 1.44248 | 1.42891 | 1.43112 | 1.43891 | 1.44230 | 1.42360 | 1.41655 | 1.42289 | 1.43045 | 1.44937 | 1.45356 | Band lengthc | 1.44169 | 1.43092 | 1.43088 | 1.43029 | 1.43409 | 1.42869 | 1.42470 | 1.42672 | 1.43000 | 1.43681 | 1.44327 | Interintraa | 18.09190 | 12.78461 | −5.06364 | 1.39836 | 0.69850 | −0.67672 | 5.70595 | −8.55192 | −0.66290 | 16.30034 | −22.33211 | Interintrab | 18.40059 | 13.89040 | −4.15560 | −0.47006 | −1.05672 | −0.86839 | 3.82800 | −10.31825 | 2.70990 | −0.32685 | 0.00412 | Interintrac | 17.93294 | 13.76864 | −4.96383 | −0.08738 | −0.34190 | −1.99011 | 8.32850 | −10.32846 | 1.68974 | −0.07462 | −0.04274 |
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Stand for PBDPP, PBTDPP, and PBBTDPP, respectively.
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