Radical Cations of Twisted Acenes: Chiroptical Properties and Spin Delocalization Anjan Bedi,a Raanan Carmielli b and Ori Gidron*a a Institute of Chemistry, The Hebrew University of Jerusalem, Edmond J. Safra Campus, Jerusalem, Israel. E-mail: ori.gidron@mail.huji.ac.il. b Department of Chemical Research Support Unit, Weizmann Institute of Science, Rehovot, Israel. Cartesian coordinates for optimization (UB3LYP/6-31G(d)) of the tethered twistacenes Ant-C3-CR-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076168 0.725223 3.728951 2 6 0 0.938887 0.871924 2.653545 3 6 0 0.498265 0.599003 1.336460 4 6 0 -0.902447 0.327712 1.114528 5 6 0 -1.700945 -0.067624 2.244431 6 6 0 -1.202222 0.193006 3.527569 7 6 0 1.405201 0.540902 0.235616 8 6 0 -1.415577 0.514087 -0.200074 9 6 0 -0.506885 0.596891 -1.297962 10 6 0 0.896269 0.349368 -1.073310 11 6 0 1.715642 -0.015673 -2.198854 12 6 0 1.245579 0.282651 -3.481549 13 6 0 -0.042974 0.794910 -3.682984 14 6 0 -0.928258 0.892755 -2.617560 15 6 0 2.861798 0.749999 0.453374 16 6 0 3.610526 -0.088388 1.292008 17 6 0 3.509680 1.806676 -0.200408 18 6 0 4.981029 0.111905 1.445812 19 6 0 4.879638 2.005873 -0.035208 20 6 0 5.624266 1.159758 0.784754 21 6 0 -2.870614 0.708865 -0.423793 22 6 0 -3.546952 1.722165 0.272147 23 6 0 -3.590357 -0.089595 -1.323788 24 6 0 -4.911700 1.922226 0.078534 25 6 0 -4.956626 0.117693 -1.511934 26 6 0 -5.625767 1.122724 -0.814801 27 6 0 2.923138 -0.856796 -2.063915 28 6 0 4.116686 -0.548332 -2.737738 29 6 0 2.843298 -2.088388 -1.353499 30 6 0 5.211661 -1.405171 -2.698457 31 1 0 4.192330 0.399710 -3.262969 32 6 0 3.941616 -2.952209 -1.328026 33 6 0 5.118452 -2.607794 -1.993049 34 1 0 6.131046 -1.136864 -3.208574 35 1 0 3.884744 -3.887560 -0.782313 36 1 0 5.967027 -3.284207 -1.953974 37 6 0 -2.930959 -0.885186 2.144873 38 6 0 -4.027908 -0.624004 2.989727 39 6 0 -2.989834 -2.036160 1.319196 40 6 0 -5.139551 -1.458926 3.019488 41 1 0 -4.016770 0.272274 3.603399 42 6 0 -4.098922 -2.880639 1.366718 43 6 0 -5.172514 -2.597168 2.210430 44 1 0 -5.977466 -1.219879 3.666706 45 1 0 -4.110569 -3.750235 0.717202 46 1 0 -6.034444 -3.257391 2.227051 47 1 0 0.419741 0.943259 4.735275 48 1 0 -1.805712 -0.081304 4.386974 49 1 0 1.869783 0.043584 -4.337367 50 1 0 -0.378505 1.034379 -4.687148 51 1 0 1.961470 1.185984 2.822455 52 1 0 -1.952121 1.195139 -2.799816 53 8 0 -2.004084 -2.326906 0.396574 54 8 0 1.660184 -2.366237 -0.733480 55 1 0 2.943679 2.477241 -0.838617 56 1 0 3.129497 -0.918659 1.797320 57 1 0 6.689132 1.315845 0.910509 58 1 0 -3.093650 -0.906726 -1.835297 59 1 0 -3.004773 2.361173 0.961252 60 1 0 -6.687488 1.278584 -0.961970 61 6 0 -5.686577 -0.771343 -2.490105 62 6 0 -5.616338 2.968490 0.908063 63 6 0 5.779926 -0.868644 2.270683 64 6 0 5.551250 3.102332 -0.826100 65 9 0 -5.474065 -2.074960 -2.205274 66 9 0 -5.241501 -0.566362 -3.749168 67 9 0 -7.012681 -0.555265 -2.480041 68 9 0 -6.817486 3.290229 0.399228 69 9 0 -4.881720 4.096333 0.999509 70 9 0 -5.812032 2.520846 2.170649 71 9 0 5.059729 -1.329169 3.316517 72 9 0 6.135724 -1.941901 1.530486 73 9 0 6.906438 -0.314810 2.751717 74 9 0 4.817508 4.233524 -0.815758 75 9 0 6.774588 3.390359 -0.352369 76 9 0 5.689419 2.732443 -2.122483 77 6 0 -0.242566 -3.766523 -0.382625 78 1 0 -0.569230 -4.812136 -0.407632 79 1 0 -0.642482 -3.286780 -1.281758 80 6 0 -0.837201 -3.050284 0.840496 81 1 0 -0.117753 -2.340576 1.268977 82 1 0 -1.124535 -3.759632 1.625060 83 6 0 1.281381 -3.729488 -0.471709 84 1 0 1.625145 -4.369527 -1.292203 85 1 0 1.757830 -4.074785 0.455854 --------------------------------------------------------------------- Ant-C4-CR-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071230 1.081733 3.659028 2 6 0 0.937160 1.105896 2.576045 3 6 0 0.488831 0.731674 1.285509 4 6 0 -0.915875 0.467177 1.092003 5 6 0 -1.721844 0.199225 2.253085 6 6 0 -1.223353 0.569727 3.506474 7 6 0 1.391182 0.577387 0.189636 8 6 0 -1.430914 0.529664 -0.231778 9 6 0 -0.528574 0.507749 -1.336032 10 6 0 0.879512 0.291941 -1.102010 11 6 0 1.702227 -0.106820 -2.213217 12 6 0 1.214940 0.092167 -3.508394 13 6 0 -0.092960 0.538121 -3.734971 14 6 0 -0.969325 0.689628 -2.669593 15 6 0 2.846970 0.817639 0.398837 16 6 0 3.616201 -0.000811 1.236951 17 6 0 3.461535 1.898025 -0.246070 18 6 0 4.979636 0.241110 1.396534 19 6 0 4.824256 2.139709 -0.073528 20 6 0 5.591859 1.312750 0.744254 21 6 0 -2.885419 0.722989 -0.471910 22 6 0 -3.527878 1.844932 0.070498 23 6 0 -3.631837 -0.183013 -1.237672 24 6 0 -4.890739 2.046400 -0.138578 25 6 0 -4.995849 0.024869 -1.439808 26 6 0 -5.633349 1.138849 -0.893878 27 6 0 2.963991 -0.859545 -2.053656 28 6 0 4.144025 -0.439946 -2.690707 29 6 0 2.963460 -2.105108 -1.366682 30 6 0 5.310346 -1.194138 -2.624559 31 1 0 4.148941 0.515944 -3.206925 32 6 0 4.138579 -2.864130 -1.314763 33 6 0 5.302522 -2.406584 -1.930458 34 1 0 6.216765 -0.838764 -3.103832 35 1 0 4.150574 -3.811657 -0.789087 36 1 0 6.206163 -3.005412 -1.867336 37 6 0 -2.961639 -0.606256 2.203487 38 6 0 -4.107510 -0.220386 2.923462 39 6 0 -2.983644 -1.847939 1.519408 40 6 0 -5.247357 -1.018153 2.948718 41 1 0 -4.113232 0.741054 3.429668 42 6 0 -4.125517 -2.647549 1.556592 43 6 0 -5.256026 -2.235335 2.263209 44 1 0 -6.126002 -0.688471 3.494125 45 1 0 -4.114103 -3.589505 1.017829 46 1 0 -6.140807 -2.864819 2.277062 47 1 0 0.422747 1.381192 4.641416 48 1 0 -1.837751 0.395094 4.384512 49 1 0 1.848673 -0.171131 -4.349858 50 1 0 -0.444080 0.692961 -4.750365 51 1 0 1.968429 1.404116 2.718507 52 1 0 -2.002381 0.951821 -2.861174 53 8 0 -1.909138 -2.279272 0.770025 54 8 0 1.786260 -2.523317 -0.809594 55 1 0 2.876977 2.553250 -0.883801 56 1 0 3.157092 -0.844540 1.740756 57 1 0 6.650722 1.501699 0.875283 58 1 0 -3.156973 -1.076020 -1.629821 59 1 0 -2.962991 2.564218 0.654337 60 1 0 -6.694162 1.293899 -1.049053 61 6 0 -5.762286 -0.971223 -2.276797 62 6 0 -5.562325 3.216620 0.538252 63 6 0 5.806820 -0.718799 2.217498 64 6 0 5.463618 3.261441 -0.855297 65 9 0 -5.453397 -2.238261 -1.922059 66 9 0 -5.453173 -0.840900 -3.585073 67 9 0 -7.091649 -0.817511 -2.151263 68 9 0 -6.761782 3.491292 -0.001042 69 9 0 -4.801931 4.328292 0.462575 70 9 0 -5.753159 2.956901 1.853441 71 9 0 5.098238 -1.212457 3.255939 72 9 0 6.202509 -1.773053 1.469775 73 9 0 6.912183 -0.131762 2.708635 74 9 0 4.696566 4.370412 -0.837208 75 9 0 6.677553 3.582275 -0.378227 76 9 0 5.613687 2.905674 -2.154274 77 6 0 0.087634 -4.266654 -0.516178 78 1 0 -0.508712 -3.619062 -1.169113 79 1 0 -0.051275 -5.288504 -0.890271 80 6 0 -0.782063 -2.845775 1.485304 81 1 0 0.066400 -2.160552 1.376366 82 1 0 -1.032950 -2.921882 2.548693 83 6 0 1.572248 -3.949822 -0.709190 84 1 0 1.934827 -4.410393 -1.635748 85 1 0 2.162926 -4.354201 0.123903 86 6 0 -0.447090 -4.224239 0.927425 87 1 0 -1.352693 -4.839217 0.989679 88 1 0 0.286658 -4.689710 1.600938 --------------------------------------------------------------------- Ant-C5-CR-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237917 -0.131512 -3.548174 2 6 0 -0.099291 0.190481 -3.803646 3 6 0 1.746773 -0.190802 -2.246810 4 6 0 -0.977139 0.389370 -2.749517 5 6 0 -0.521982 0.374657 -1.408534 6 6 0 0.896625 0.232515 -1.157408 7 6 0 1.380112 0.636903 0.112484 8 6 0 0.461589 0.946983 1.164450 9 6 0 -0.952767 0.695343 0.999574 10 6 0 -1.439455 0.528002 -0.323774 11 6 0 0.918264 1.509648 2.381120 12 6 0 0.043197 1.736953 3.431427 13 6 0 -1.281783 1.297716 3.341946 14 6 0 -1.791856 0.714733 2.175629 15 1 0 1.963173 1.770794 2.489650 16 1 0 0.402912 2.190218 4.349838 17 1 0 -1.920458 1.346034 4.218387 18 1 0 -2.023803 0.573144 -2.955172 19 1 0 -0.462645 0.224929 -4.825953 20 1 0 1.890347 -0.407142 -4.370870 21 6 0 -3.106637 0.039039 2.292836 22 6 0 -3.254511 -1.327723 1.951768 23 6 0 -4.203067 0.698307 2.879816 24 6 0 -4.459987 -1.987670 2.182719 25 6 0 -5.409566 0.039720 3.097088 26 1 0 -4.115826 1.752836 3.126320 27 6 0 -5.538367 -1.307359 2.749119 28 1 0 -4.540018 -3.032764 1.901234 29 1 0 -6.247453 0.577752 3.529097 30 1 0 -6.476553 -1.828178 2.915468 31 6 0 -2.895683 0.621434 -0.623809 32 6 0 -3.595113 -0.467284 -1.161284 33 6 0 -3.579475 1.819174 -0.383145 34 6 0 -4.960877 -0.363716 -1.420635 35 1 0 -3.080395 -1.405766 -1.334957 36 6 0 -4.943306 1.918161 -0.656479 37 1 0 -3.048910 2.677548 0.016217 38 6 0 -5.642863 0.828233 -1.172594 39 1 0 -6.703107 0.907182 -1.381491 40 6 0 2.836423 0.854625 0.358608 41 6 0 3.498000 1.913828 -0.273560 42 6 0 3.550198 0.034120 1.239780 43 6 0 4.857696 2.127553 -0.049206 44 1 0 2.954635 2.570943 -0.945138 45 6 0 4.911579 0.249820 1.453580 46 1 0 3.049440 -0.790083 1.736901 47 6 0 5.573430 1.296267 0.811531 48 1 0 6.630228 1.463087 0.981585 49 6 0 3.091607 -0.795057 -2.094235 50 6 0 3.254831 -2.018709 -1.390450 51 6 0 4.197202 -0.266480 -2.782350 52 6 0 4.507459 -2.642890 -1.355900 53 6 0 5.440753 -0.887573 -2.742184 54 1 0 4.080052 0.667452 -3.324589 55 6 0 5.591700 -2.077157 -2.023273 56 1 0 4.635631 -3.564343 -0.799304 57 1 0 6.285645 -0.444572 -3.259338 58 1 0 6.558537 -2.569780 -1.980160 59 8 0 -2.222486 -2.012294 1.348550 60 8 0 2.148829 -2.544702 -0.796288 61 6 0 -1.211555 -2.544538 2.235021 62 1 0 -0.919315 -1.768553 2.953916 63 1 0 -1.631553 -3.388434 2.799473 64 6 0 -0.023812 -2.956841 1.377009 65 1 0 0.195662 -2.125449 0.701682 66 1 0 0.852222 -3.065883 2.029513 67 6 0 -0.248604 -4.252595 0.575845 68 1 0 -0.023054 -5.112950 1.219513 69 1 0 -1.310653 -4.337317 0.316110 70 6 0 0.556346 -4.364435 -0.732852 71 1 0 0.097025 -3.742526 -1.511371 72 1 0 0.492825 -5.399566 -1.091003 73 6 0 2.037438 -3.984663 -0.680353 74 1 0 2.571726 -4.439606 -1.521511 75 1 0 2.517383 -4.314693 0.250072 76 6 0 5.668231 -0.714660 2.334218 77 6 0 5.557713 3.216786 -0.824546 78 9 0 -4.928388 4.279039 -0.645852 79 9 0 -6.855404 3.292620 -0.911149 80 9 0 -5.872005 3.271205 1.031534 81 9 0 -4.962470 -2.308776 -2.760212 82 9 0 -6.860346 -1.264256 -2.508743 83 9 0 -6.009485 -2.398150 -0.857851 84 9 0 6.855020 -0.218421 2.722617 85 9 0 5.902507 -1.876683 1.682009 86 9 0 4.959259 -1.021928 3.442203 87 9 0 6.745816 3.537148 -0.285371 88 9 0 5.780713 2.819990 -2.100802 89 9 0 4.806949 4.335649 -0.885663 90 6 0 -5.660513 3.198524 -0.304039 91 6 0 -5.707529 -1.586446 -1.896261 --------------------------------------------------------------------- Ant-C6-CR-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069997 -1.128068 -3.606525 2 6 0 0.937727 -1.107673 -2.528022 3 6 0 0.477327 -0.784629 -1.227196 4 6 0 -0.941144 -0.589632 -1.019730 5 6 0 -1.783088 -0.391809 -2.181192 6 6 0 -1.255661 -0.724709 -3.437529 7 6 0 1.398132 -0.675943 -0.138910 8 6 0 -1.421812 -0.699680 0.308738 9 6 0 -0.502922 -0.726887 1.404880 10 6 0 0.919875 -0.530464 1.190971 11 6 0 1.762347 -0.317618 2.349779 12 6 0 1.217530 -0.547949 3.618706 13 6 0 -0.119723 -0.905349 3.805697 14 6 0 -0.973427 -0.966444 2.718838 15 6 0 2.849967 -0.789902 -0.464625 16 6 0 3.472622 0.182116 -1.256090 17 6 0 3.595287 -1.896084 -0.039439 18 6 0 4.824986 0.070808 -1.578568 19 6 0 4.943178 -2.009640 -0.378722 20 6 0 5.568965 -1.024642 -1.144215 21 6 0 -2.877110 -0.880125 0.572218 22 6 0 -3.557909 -1.971020 0.015173 23 6 0 -3.593734 0.026416 1.363150 24 6 0 -4.927638 -2.129681 0.218902 25 6 0 -4.967032 -0.127023 1.548166 26 6 0 -5.644251 -1.203925 0.977712 27 6 0 3.172798 0.140997 2.343471 28 6 0 4.125528 -0.603067 3.063972 29 6 0 3.584082 1.361894 1.744677 30 6 0 5.455202 -0.208965 3.147636 31 1 0 3.813197 -1.533425 3.529912 32 6 0 4.931535 1.744020 1.810461 33 6 0 5.853919 0.966052 2.507884 34 1 0 6.172820 -0.818642 3.686174 35 1 0 5.272586 2.639312 1.306728 36 1 0 6.891708 1.284267 2.545833 37 6 0 -3.118765 0.244404 -2.208205 38 6 0 -4.118662 -0.287863 -3.047898 39 6 0 -3.374838 1.491055 -1.567118 40 6 0 -5.321123 0.368620 -3.266559 41 1 0 -3.949939 -1.257270 -3.507227 42 6 0 -4.565730 2.177508 -1.839945 43 6 0 -5.529278 1.618018 -2.675280 44 1 0 -6.081692 -0.079496 -3.897199 45 1 0 -4.749222 3.152686 -1.407331 46 1 0 -6.449451 2.164251 -2.860649 47 1 0 0.435642 -1.389809 -4.594456 48 1 0 -1.884628 -0.599968 -4.312355 49 1 0 1.856086 -0.406519 4.484318 50 1 0 -0.497074 -1.093065 4.806077 51 1 0 1.980756 -1.348857 -2.682572 52 1 0 -2.016560 -1.205903 2.877362 53 8 0 -2.414608 1.942820 -0.720702 54 8 0 2.615196 2.107648 1.147369 55 1 0 3.123580 -2.673225 0.553038 56 1 0 2.905103 1.039426 -1.602060 57 1 0 6.617831 -1.112904 -1.399804 58 1 0 -3.085607 0.872697 1.811023 59 1 0 -3.017497 -2.698489 -0.581583 60 1 0 -6.710857 -1.322721 1.124978 61 6 0 -5.701735 0.933739 2.329050 62 6 0 -5.634084 -3.271999 -0.469858 63 6 0 5.459504 1.185114 -2.371372 64 6 0 5.731982 -3.180901 0.155625 65 9 0 -5.733271 2.100418 1.635846 66 9 0 -5.080231 1.195616 3.498971 67 9 0 -6.969721 0.585946 2.597070 68 9 0 -6.845102 -3.510240 0.061475 69 9 0 -4.911589 -4.408806 -0.397442 70 9 0 -5.809691 -2.998645 -1.784528 71 9 0 4.780118 1.420472 -3.513910 72 9 0 5.440917 2.345241 -1.663655 73 9 0 6.736780 0.925453 -2.690219 74 9 0 5.012234 -4.320857 0.096892 75 9 0 6.874198 -3.371791 -0.527615 76 9 0 6.060221 -2.987409 1.453738 77 6 0 -2.584571 3.181192 -0.000877 78 1 0 -3.639036 3.318080 0.251075 79 1 0 -2.052791 3.009895 0.940214 80 6 0 2.925736 3.446496 0.705629 81 1 0 3.381923 3.390176 -0.290978 82 1 0 3.652984 3.894867 1.389798 83 6 0 -1.978458 4.385201 -0.745089 84 1 0 -2.689655 5.219802 -0.726847 85 1 0 -1.844018 4.115559 -1.799685 86 6 0 1.663767 4.297909 0.717041 87 1 0 1.974286 5.312835 0.431533 88 1 0 1.308296 4.367097 1.753590 89 6 0 0.507098 3.845874 -0.184060 90 1 0 0.166336 2.853437 0.136164 91 1 0 0.853285 3.735046 -1.221814 92 6 0 -0.650026 4.859256 -0.132066 93 1 0 -0.837140 5.131962 0.917229 94 1 0 -0.337949 5.786572 -0.629141 --------------------------------------------------------------------- Cartesian coordinates for optimization (B3LYP/6-31G(d)) of the diphenylanthracenes 1, 5-diphenylanthracene-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766941 -2.499861 -0.130150 2 6 0 -1.332211 -0.534229 -0.060349 3 6 0 -0.177019 -1.403033 -0.093037 4 6 0 -0.367580 -2.817247 -0.153329 5 6 0 -1.628033 -3.349219 -0.183008 6 6 0 -1.110461 0.848584 -0.085124 7 6 0 1.110504 -0.848526 -0.085109 8 6 0 1.332258 0.534300 -0.060321 9 6 0 0.177062 1.403091 -0.093045 10 6 0 0.367631 2.817303 -0.153363 11 1 0 -0.509525 3.459285 -0.179422 12 6 0 1.628086 3.349268 -0.183053 13 6 0 2.767005 2.499924 -0.130166 14 1 0 -1.958891 1.524320 -0.120235 15 1 0 -3.757541 -2.946135 -0.117827 16 1 0 0.509586 -3.459217 -0.179330 17 1 0 -1.770320 -4.425410 -0.231001 18 1 0 1.958934 -1.524258 -0.120194 19 1 0 1.770371 4.425455 -0.231127 20 1 0 3.757603 2.946210 -0.117913 21 6 0 3.888677 0.301597 0.028831 22 6 0 4.097303 -0.604592 1.082953 23 6 0 4.906218 0.453828 -0.927260 24 6 0 5.282388 -1.333946 1.174720 25 1 0 3.331167 -0.721037 1.844307 26 6 0 6.091326 -0.276517 -0.836508 27 1 0 4.755094 1.141832 -1.754705 28 6 0 6.283652 -1.174342 0.214442 29 1 0 5.426506 -2.022899 2.003035 30 1 0 6.862586 -0.146858 -1.591390 31 1 0 7.206003 -1.744546 0.285793 32 6 0 -3.888641 -0.301534 0.028787 33 6 0 -4.097307 0.604690 1.082868 34 6 0 -4.906276 -0.453977 -0.927188 35 6 0 -5.282451 1.333947 1.174645 36 1 0 -3.331161 0.721242 1.844196 37 6 0 -6.091448 0.276260 -0.836416 38 1 0 -4.755143 -1.142036 -1.754584 39 6 0 -6.283759 1.174197 0.214440 40 1 0 -5.426577 2.022957 2.002912 41 1 0 -6.862753 0.146456 -1.591227 42 1 0 -7.206149 1.744338 0.285803 43 6 0 -2.651902 -1.128029 -0.055261 44 6 0 2.651955 1.128114 -0.055178 --------------------------------------------------------------------- 9, 10-diphenylanthracene-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710695 -3.667561 0.000526 2 6 0 -0.723270 -1.223095 0.000120 3 6 0 0.723452 -1.222953 0.000100 4 6 0 1.402353 -2.484959 -0.000407 5 6 0 0.711729 -3.667380 -0.000135 6 6 0 -1.428789 -0.000209 0.000148 7 6 0 1.428731 0.000050 0.000114 8 6 0 0.723244 1.222890 0.000019 9 6 0 -0.723492 1.222761 -0.000102 10 6 0 -1.402248 2.484861 -0.001043 11 1 0 -2.486634 2.489781 -0.001752 12 6 0 -0.711520 3.667209 -0.001104 13 6 0 0.710925 3.667346 -0.000079 14 1 0 -1.249125 -4.611601 0.000960 15 1 0 2.486735 -2.489695 -0.001003 16 1 0 1.250411 -4.611272 -0.000502 17 1 0 -1.250166 4.611125 -0.001942 18 1 0 1.249374 4.611372 0.000284 19 6 0 2.927179 0.000148 0.000110 20 6 0 3.643997 -0.009886 1.206222 21 6 0 3.643880 0.010320 -1.206029 22 6 0 5.039852 -0.009730 1.206691 23 1 0 3.099757 -0.017787 2.146904 24 6 0 5.039783 0.010322 -1.206633 25 1 0 3.099601 0.018263 -2.146693 26 6 0 5.741745 0.000312 -0.000018 27 1 0 5.578477 -0.017493 2.150793 28 1 0 5.578266 0.018168 -2.150815 29 1 0 6.828534 0.000376 -0.000028 30 6 0 -2.927233 -0.000195 0.000214 31 6 0 -3.643970 -0.011527 -1.205935 32 6 0 -3.644107 0.011304 1.206253 33 6 0 -5.039841 -0.011365 -1.206577 34 1 0 -3.099673 -0.020485 -2.146581 35 6 0 -5.039994 0.011389 1.206696 36 1 0 -3.099961 0.020265 2.146983 37 6 0 -5.741866 0.000067 0.000022 38 1 0 -5.578293 -0.020110 -2.150770 39 1 0 -5.578556 0.020263 2.150824 40 1 0 -6.828653 0.000138 -0.000047 41 6 0 -1.401717 -2.485369 0.000577 42 6 0 1.401838 2.485111 0.000460 43 1 0 -2.486099 -2.490591 0.000868 44 1 0 2.486224 2.490121 0.001236 --------------------------------------------------------------------- Cartesian coordinates for optimization (B3LYP/6-31G(d)) of the radical cations of the diphenylanthracenes 1, 5-diphenylanthracene-CR-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789749 -2.481233 -0.271978 2 6 0 -1.342424 -0.526230 -0.146667 3 6 0 -0.197174 -1.402751 -0.211208 4 6 0 -0.390006 -2.797360 -0.320369 5 6 0 -1.674407 -3.323134 -0.367493 6 6 0 -1.104318 0.856627 -0.196833 7 6 0 1.104325 -0.856623 -0.196793 8 6 0 1.342430 0.526235 -0.146696 9 6 0 0.197180 1.402754 -0.211275 10 6 0 0.390013 2.797358 -0.320499 11 1 0 -0.475026 3.452187 -0.373692 12 6 0 1.674415 3.323129 -0.367644 13 6 0 2.789756 2.481230 -0.272093 14 1 0 -1.945777 1.538151 -0.262497 15 1 0 -3.783071 -2.918289 -0.261164 16 1 0 0.475034 -3.452191 -0.373535 17 1 0 -1.819365 -4.395377 -0.454816 18 1 0 1.945784 -1.538150 -0.262423 19 1 0 1.819374 4.395367 -0.455014 20 1 0 3.783079 2.918285 -0.261302 21 6 0 3.880298 0.277403 0.063119 22 6 0 3.960720 -0.689008 1.087387 23 6 0 5.011080 0.496355 -0.749034 24 6 0 5.131472 -1.417370 1.283295 25 1 0 3.120749 -0.829508 1.761458 26 6 0 6.172924 -0.245062 -0.559397 27 1 0 4.962400 1.226125 -1.552144 28 6 0 6.237501 -1.202665 0.457637 29 1 0 5.185662 -2.142683 2.089629 30 1 0 7.029459 -0.078108 -1.205482 31 1 0 7.149272 -1.772211 0.610681 32 6 0 -3.880298 -0.277399 0.063151 33 6 0 -3.960742 0.689018 1.087415 34 6 0 -5.011067 -0.496362 -0.749016 35 6 0 -5.131500 1.417376 1.283298 36 1 0 -3.120786 0.829520 1.761503 37 6 0 -6.172917 0.245053 -0.559404 38 1 0 -4.962372 -1.226137 -1.552120 39 6 0 -6.237514 1.202663 0.457623 40 1 0 -5.185707 2.142692 2.089629 41 1 0 -7.029440 0.078091 -1.205501 42 1 0 -7.149290 1.772205 0.610649 43 6 0 -2.664726 -1.092148 -0.126890 44 6 0 2.664731 1.092151 -0.126949 --------------------------------------------------------------------- 9, 10-diphenylanthracene-CR-opt Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699147 3.678978 0.064118 2 6 0 0.720814 1.233053 0.022409 3 6 0 -0.720534 1.233274 -0.021951 4 6 0 -1.392710 2.479341 -0.104774 5 6 0 -0.697984 3.679210 -0.063327 6 6 0 1.443122 -0.000219 0.000052 7 6 0 -1.443190 0.000142 0.000059 8 6 0 -0.720841 -1.233157 0.021978 9 6 0 0.720512 -1.233338 -0.022401 10 6 0 1.392742 -2.479375 -0.105523 11 1 0 2.470739 -2.491944 -0.206717 12 6 0 0.698070 -3.679271 -0.064393 13 6 0 -0.699053 -3.679093 0.063108 14 1 0 1.241597 4.617336 0.124161 15 1 0 -2.470701 2.492025 -0.206023 16 1 0 -1.240127 4.617753 -0.123249 17 1 0 1.240224 -4.617791 -0.124593 18 1 0 -1.241488 -4.617475 0.122917 19 6 0 -2.925504 0.000246 0.000053 20 6 0 -3.641147 0.597621 1.055869 21 6 0 -3.641172 -0.597172 -1.055721 22 6 0 -5.034230 0.584112 1.059320 23 1 0 -3.101481 1.044102 1.886064 24 6 0 -5.034254 -0.583597 -1.059178 25 1 0 -3.101521 -1.043742 -1.885880 26 6 0 -5.733540 0.000285 0.000064 27 1 0 -5.573675 1.029427 1.889851 28 1 0 -5.573718 -1.028921 -1.889692 29 1 0 -6.819383 0.000302 0.000067 30 6 0 2.925517 -0.000269 0.000031 31 6 0 3.641083 0.597077 -1.055811 32 6 0 3.641145 -0.597424 1.055942 33 6 0 5.034187 0.583577 -1.059277 34 1 0 3.101396 1.043591 -1.885973 35 6 0 5.034248 -0.583809 1.059391 36 1 0 3.101509 -1.043877 1.886170 37 6 0 5.733506 -0.000106 0.000042 38 1 0 5.573631 1.028850 -1.889831 39 1 0 5.573739 -1.028977 1.889970 40 1 0 6.819352 -0.000046 0.000044 41 6 0 1.393446 2.478872 0.105322 42 6 0 -1.393405 -2.479015 0.104672 43 1 0 2.471469 2.491090 0.206382 44 1 0 -2.471409 -2.491360 0.205877 ---------------------------------------------------------------------