A qualitative index of spatial extent in Charge Transfer excitations

LECIME, Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour ... CNRS UMR-7575, Ecole Nationale Supérieure de Chimie de Paris – Chimie ...
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Supporting Information

A qualitative index of spatial extent in Charge Transfer excitations Tangui Le Bahers*, Carlo Adamo and Ilaria Ciofini* LECIME, Laboratoire d’Electrochimie, Chimie des Interfaces et Modélisation pour l’Energie, CNRS UMR-7575, Ecole Nationale Supérieure de Chimie de Paris – Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris Cedex 05, France.

Optimized structures (in XYZ format) of Pn (n=1..5) molecules obtained at the PBE0/631+G(d)/PCM(ethanol) level.

P1 C C C C C C H H H H N H H N O O

0.0216 -1.3570 -2.0791 -1.3571 0.0216 0.7151 0.5725 -1.8971 -1.8971 0.5725 -3.4340 -3.9446 -3.9446 2.1446 2.7358 2.7358

-1.2163 -1.2170 0.0000 1.2170 1.2163 0.0000 -2.1503 -2.1600 2.1600 2.1503 0.0000 -0.8556 0.8556 0.0000 1.0818 -1.0818

-0.0024 -0.0030 -0.0021 -0.0030 -0.0024 -0.0019 -0.0009 -0.0048 -0.0049 -0.0009 -0.0317 0.1289 0.1289 0.0017 0.0034 0.0032

P2 C C C C C C H H H H N O O C C C C H C H C

-0.6083 0.7767 1.5272 0.8254 -0.5590 -1.2659 -1.1784 1.2856 1.3714 -1.0919 -2.7122 -3.2721 -3.3163 2.9976 3.7637 3.6951 5.1495 3.2696 5.0803 3.1458 5.8382

-0.6342 -0.6412 0.4679 1.5922 1.6142 0.4971 -1.4956 -1.5355 2.4756 2.4872 0.5122 1.5149 -0.4785 0.4521 1.1594 -0.2698 1.1438 1.7128 -0.2847 -0.8077 0.4209

0.4390 0.4716 0.0352 -0.4415 -0.4860 -0.0426 0.7681 0.8180 -0.7587 -0.8457 -0.0829 -0.5168 0.3181 0.0758 -0.8663 1.0596 -0.8364 -1.6609 1.1059 1.8281 0.1541

H H N H H

5.7117 5.5881 7.2166 7.7034 7.6539

1.6879 -0.8414 0.3564 1.1082 0.1031

-1.5920 1.8904 0.1555 -0.3145 1.0316

-4.2957 -2.9094 -2.1892 -2.9113 -4.2977 -4.9760 -4.8476 -2.3779 -2.3814 -4.8510 -6.4270 -7.0078 -7.0061 -0.7138 0.0110 0.0122 1.3998 -0.5155 1.4010 -0.5135 2.1302 1.9256 1.9277 3.6064 4.3395 4.3379 5.7278 3.8161 5.7261 3.8135 6.4502 6.2628 6.2609 7.8350 8.2898 8.2861

1.0474 1.0381 0.0002 -1.0373 -1.0455 0.0012 1.8446 1.8386 -1.8381 -1.8424 0.0017 -0.9322 0.9359 -0.0005 -1.2003 1.1985 -1.1996 -2.1474 1.1965 2.1462 -0.0020 -2.1465 2.1427 -0.0027 1.0354 -1.0429 1.0384 1.8490 -1.0490 -1.8580 -0.0064 1.8543 -1.8647 0.0221 0.5765 -0.8763

0.6215 0.6167 -0.0007 -0.6169 -0.6190 0.0019 1.1064 1.1227 -1.1239 -1.1028 0.0033 -0.5394 0.5473 -0.0020 0.0625 -0.0677 0.0679 0.1493 -0.0753 -0.1535 -0.0042 0.1601 -0.1682 -0.0049 0.5918 -0.5998 0.5980 1.0885 -0.6036 -1.0931 -0.0019 1.0796 -1.0858 -0.0559 0.6581 -0.1723

P3 C C C C C C H H H H N O O C C C C H C H C H H C C C C H C H C H H N H H

P4 C C C C C C H H H H N O O C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H N H

6.4459 5.0593 4.3396 5.0594 6.4460 7.1245 6.9988 4.5279 4.5279 6.9989 8.5765 9.1559 9.1559 2.8633 2.1401 2.1397 0.7510 2.6674 0.7506 2.6667 0.0247 0.2233 0.2226 -1.4534 -2.1806 -2.1805 -3.5704 -1.6538 -3.5704 -1.6537 -4.3004 -4.0966 -4.0967 -5.7776 -6.5093 -6.5106 -7.8980 -5.9844 -7.8994 -5.9867 -8.6219 -8.4325 -8.4347 -10.0079 -10.4596

-0.8979 -0.8900 -0.0001 0.8894 0.8964 -0.0010 -1.5789 -1.5698 1.5695 1.5771 -0.0015 0.7985 -0.8020 0.0003 1.1923 -1.1915 1.1922 2.1388 -1.1909 -2.1381 0.0008 2.1387 -2.1371 0.0009 -0.8880 0.8896 -0.8855 -1.5691 0.8862 1.5711 -0.0001 -1.5646 1.5649 -0.0009 -1.1870 1.1844 -1.1945 -2.1328 1.1902 2.1315 -0.0026 -2.1348 2.1298 -0.0129 -0.7882

0.8216 0.8164 0.0004 -0.8160 -0.8221 -0.0005 1.4585 1.4756 -1.4749 -1.4593 -0.0010 -0.7273 0.7248 0.0008 -0.1537 0.1556 -0.1492 -0.2419 0.1516 0.2436 0.0013 -0.2339 0.2363 0.0013 0.8071 -0.8047 0.8092 1.4710 -0.8078 -1.4682 0.0003 1.4755 -1.4744 -0.0009 0.1668 -0.1680 0.1654 0.2789 -0.1679 -0.2743 -0.0019 0.2844 -0.2891 -0.0667 0.4016

H -10.4595 0.8654 0.1545

P5 C C C C C C H H H H N O O C C C C H C H C H H C C C C H C H C H H C C C C H C H C H

8.5984 7.2117 6.4924 7.2122 8.5988 9.2770 9.1511 6.6802 6.6809 9.1519 10.7293 11.3087 11.3084 5.0159 4.2929 4.2928 2.9038 4.8204 2.9036 4.8201 2.1784 2.3756 2.3754 0.7000 -0.0258 -0.0258 -1.4156 0.5017 -1.4156 0.5018 -2.1424 -1.9433 -1.9433 -3.6208 -4.3486 -4.3483 -5.7386 -3.8216 -5.7382 -3.8209 -6.4687 -6.2651

1.1875 1.1780 0.0001 -1.1776 -1.1867 0.0005 2.0952 2.0957 -2.0955 -2.0942 0.0007 -1.0544 1.0559 -0.0001 -1.1120 1.1117 -1.1100 -1.9776 1.1094 1.9774 -0.0004 -1.9741 1.9734 -0.0004 1.1705 -1.1715 1.1699 2.0900 -1.1710 -2.0909 -0.0006 2.0890 -2.0901 -0.0006 1.1079 -1.1091 1.1064 1.9736 -1.1074 -1.9750 -0.0004 1.9708

-0.2665 -0.2651 0.0004 0.2657 0.2667 0.0000 -0.4804 -0.4981 0.4989 0.4804 -0.0003 0.2322 -0.2331 0.0007 -0.4561 0.4576 -0.4591 -0.8486 0.4608 0.8500 0.0009 -0.8537 0.8555 0.0008 -0.2635 0.2650 -0.2650 -0.5051 0.2660 0.5067 0.0004 -0.5073 0.5082 -0.0001 0.4578 -0.4586 0.4602 0.8517 -0.4626 -0.8519 -0.0017 0.8574

H C C C C H C H C H H N H H

-6.2645 -7.9460 -8.6788 -8.6784 -10.0676 -8.1546 -10.0672 -8.1540 -10.7907 -10.6020 -10.6022 -12.1770 -12.6291 -12.6271

-1.9717 -0.0004 -1.1739 1.1735 -1.1800 -2.1024 1.1797 2.1032 -0.0001 -2.1070 2.1060 -0.0115 -0.7645 0.8763

-0.8604 -0.0029 0.2341 -0.2390 0.2363 0.4484 -0.2417 -0.4477 -0.0031 0.4339 -0.4411 -0.0672 0.4358 0.1160