Bifuran-imide: A Stable Furan Building Unit for Organic Electronics Sandip V. Mulay, Benny Bogoslavky, Idan Galanti and Ori Gidron* Institute of Chemistry, The Hebrew University of Jerusalem Edmond J. Safra Campus, Jerusalem, Israel 1BFI --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711168 -1.221291 -0.019821 2 6 0 1.556449 -0.133077 0.008867 3 6 0 2.884229 -0.679791 0.022366 4 6 0 2.743269 -2.028637 -0.002533 5 8 0 1.416179 -2.378546 -0.027190 6 1 0 3.797495 -0.105307 0.045884 7 1 0 3.436551 -2.855077 -0.007079 8 6 0 -0.704954 -1.224906 -0.019820 9 6 0 -1.555673 -0.140965 0.008788 10 8 0 -1.404145 -2.385693 -0.027214 11 6 0 -2.880694 -0.694304 0.022459 12 6 0 -2.732973 -2.042426 -0.002625 13 1 0 -3.796829 -0.124406 0.046068 14 1 0 -3.422112 -2.872325 -0.007237 15 6 0 1.297103 1.313983 0.027169 16 6 0 -1.303374 1.307296 0.027026 17 7 0 -0.004610 1.868990 -0.066152 18 8 0 2.258598 2.072172 0.099721 19 8 0 -2.268284 2.061103 0.099934 20 6 0 -0.009428 3.346293 -0.130908 21 1 0 -0.018907 3.774362 0.876531 22 1 0 0.892898 3.670317 -0.642724 23 1 0 -0.906327 3.664166 -0.656204 --------------------------------------------------------------------- 2BFI --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.802350 0.504268 -0.000133 2 6 0 2.818463 -0.875567 -0.000083 3 6 0 1.448982 -1.279545 -0.000090 4 6 0 0.703716 -0.131310 -0.000134 5 8 0 1.529294 0.971481 -0.000164 6 1 0 1.089243 -2.296687 -0.000075 7 6 0 3.905916 1.386318 -0.000093 8 6 0 5.248670 1.068523 0.000124 9 8 0 3.729033 2.730221 -0.000230 10 6 0 5.938175 2.327368 0.000160 11 6 0 4.981688 3.289690 -0.000114 12 1 0 7.009884 2.453447 0.000341 13 6 0 3.928232 -1.842582 -0.000137 14 6 0 5.962325 -0.217767 0.000400 15 7 0 5.293561 -1.470878 0.000017 16 8 0 3.652170 -3.037494 -0.000343 17 8 0 7.188331 -0.187805 0.000971 18 6 0 -0.703716 0.131309 -0.000175 19 6 0 -1.448982 1.279545 -0.000472 20 8 0 -1.529294 -0.971482 0.000112 21 6 0 -2.818463 0.875567 -0.000322 22 1 0 -1.089243 2.296687 -0.000761 23 6 0 -2.802350 -0.504268 0.000023 24 6 0 -3.928232 1.842581 -0.000629 25 6 0 -3.905916 -1.386318 0.000221 26 7 0 -5.293561 1.470878 0.000035 27 8 0 -3.652173 3.037494 -0.001299 28 6 0 -5.248670 -1.068523 0.000268 29 8 0 -3.729033 -2.730221 0.000355 30 6 0 -5.962326 0.217767 0.000289 31 6 0 -5.938175 -2.327368 0.000419 32 6 0 -4.981687 -3.289690 0.000461 33 8 0 -7.188331 0.187804 0.000458 34 1 0 -7.009884 -2.453447 0.000498 35 1 0 -5.003585 -4.368215 0.000562 36 1 0 5.003585 4.368215 -0.000228 37 6 0 6.184155 -2.652415 -0.000010 38 1 0 5.981732 -3.260585 0.883854 39 1 0 5.981605 -3.260576 -0.883842 40 1 0 7.209831 -2.299140 -0.000045 41 6 0 -6.184151 2.652417 0.000071 42 1 0 -5.980681 3.261242 0.883230 43 1 0 -5.982644 3.259924 -0.884464 44 1 0 -7.209827 2.299147 0.001417 --------------------------------------------------------------------- 3BFI --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677817 0.322106 0.000084 2 6 0 -3.548622 -1.040471 0.000088 3 6 0 -4.872558 -1.575883 0.000192 4 6 0 -5.717429 -0.483572 0.000157 5 8 0 -5.010104 0.672974 0.000159 6 1 0 -2.635487 -1.615029 0.000070 7 6 0 -7.130157 -0.473233 0.000208 8 6 0 -7.984425 -1.555579 0.000086 9 8 0 -7.826225 0.690204 0.000300 10 6 0 -9.306825 -0.999241 0.000286 11 6 0 -9.155207 0.349549 0.000401 12 1 0 -10.224822 -1.566667 0.000277 13 6 0 -7.733677 -3.003956 -0.000215 14 6 0 -5.130805 -3.026854 0.000353 15 8 0 -8.699315 -3.759933 0.000487 16 8 0 -4.157828 -3.772704 -0.000174 17 7 0 -6.437665 -3.576945 0.000067 18 6 0 -6.490616 -5.055909 0.000005 19 1 0 -5.471798 -5.428472 0.000243 20 1 0 -7.030863 -5.400364 -0.883991 21 1 0 -7.031281 -5.400429 0.883722 22 6 0 -2.740227 1.403488 0.000040 23 6 0 -2.875294 2.766180 0.000047 24 8 0 -1.407279 1.058112 -0.000025 25 6 0 -1.555209 3.307888 -0.000038 26 1 0 -3.791675 3.335391 0.000084 27 6 0 -0.703995 2.218460 -0.000047 28 6 0 -1.304968 4.759727 -0.000098 29 6 0 0.705223 2.215480 -0.000083 30 8 0 -2.281135 5.501408 0.000209 31 7 0 -0.000509 5.317239 -0.000005 32 6 0 1.557047 3.303350 -0.000079 33 8 0 1.407287 1.054193 -0.000109 34 6 0 1.297361 4.752063 -0.000044 35 6 0 0.044412 6.796638 0.000175 36 6 0 2.876758 2.762042 -0.000093 37 6 0 2.740432 1.399045 -0.000118 38 8 0 2.260163 5.511249 0.000075 39 1 0 -0.976506 7.163343 0.000249 40 1 0 0.582880 7.144070 -0.883723 41 1 0 0.582938 7.143851 0.884124 42 1 0 3.793638 3.330623 -0.000090 43 6 0 3.677827 0.317503 -0.000142 44 6 0 3.548688 -1.045536 -0.000168 45 8 0 5.009982 0.669066 -0.000164 46 6 0 4.872832 -1.579271 -0.000225 47 1 0 2.635632 -1.620403 -0.000198 48 6 0 5.717210 -0.487681 -0.000142 49 6 0 5.142257 -3.026772 -0.000421 50 6 0 7.129960 -0.481549 -0.000138 51 8 0 4.183751 -3.791351 0.000011 52 7 0 6.443201 -3.583045 -0.000081 53 6 0 7.984943 -1.564469 0.000078 54 8 0 7.825708 0.681787 -0.000225 55 6 0 7.745273 -3.016134 0.000480 56 6 0 6.407869 -5.062533 -0.000364 57 6 0 9.307022 -1.005999 -0.000138 58 6 0 9.154752 0.342385 -0.000250 59 8 0 8.725121 -3.753372 -0.000375 60 1 0 5.871464 -5.413852 0.883305 61 1 0 7.431275 -5.422245 -0.000230 62 1 0 5.871770 -5.413503 -0.884353 63 1 0 10.225457 -1.572526 -0.000096 64 1 0 9.841801 1.174057 -0.000353 65 1 0 -9.842832 1.180767 0.000518 --------------------------------------------------------------------- Poly(2BFI) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502040 1.358260 0.000198 2 6 0 -1.650182 2.446076 0.000089 3 6 0 -0.330834 1.904823 0.000027 4 6 0 -0.467405 0.541524 0.000139 5 8 0 -1.800665 0.196813 0.000254 6 1 0 0.585673 2.474162 -0.000095 7 6 0 -3.911283 1.361747 0.000267 8 6 0 -4.761675 2.451779 0.000368 9 8 0 -4.614797 0.201749 0.000210 10 6 0 -6.081783 1.911167 0.000352 11 6 0 -5.947557 0.548044 0.000248 12 1 0 -6.997358 2.481827 0.000419 13 6 0 -1.909309 3.895669 -0.000124 14 6 0 -4.510837 3.904324 0.000644 15 7 0 -3.206565 4.461436 0.000217 16 8 0 -0.945626 4.653048 -0.000638 17 8 0 -5.487303 4.644891 0.001128 18 6 0 0.467398 -0.541529 0.000158 19 6 0 0.330830 -1.904828 0.000231 20 8 0 1.800657 -0.196815 0.000081 21 6 0 1.650179 -2.446078 0.000170 22 1 0 -0.585676 -2.474168 0.000288 23 6 0 2.502034 -1.358261 0.000078 24 6 0 1.909308 -3.895670 0.000038 25 6 0 3.911278 -1.361745 0.000147 26 7 0 3.206565 -4.461435 -0.000256 27 8 0 0.945625 -4.653050 0.000108 28 6 0 4.761671 -2.451775 0.000482 29 8 0 4.614790 -0.201745 0.000016 30 6 0 4.510835 -3.904320 0.000919 31 6 0 6.081779 -1.911161 0.000570 32 6 0 5.947550 -0.548038 0.000246 33 8 0 5.487300 -4.644887 0.002043 34 1 0 6.997354 -2.481819 0.000835 35 6 0 3.160939 -5.941199 -0.000790 36 1 0 2.622703 -6.288398 0.883305 37 1 0 2.621942 -6.287570 -0.884707 38 1 0 4.181570 -6.308660 -0.001292 39 6 0 -3.160930 5.941201 0.000140 40 1 0 -2.620806 6.287943 0.883238 41 1 0 -2.623814 6.288019 -0.884771 42 1 0 -4.181557 6.308669 0.001837 43 -2 0 12.831475 -0.014332 -0.000035 ---------------------------------------------------------------------