Butadiene as a Ligand in Open Sandwich Compounds
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- Νικηφόρος Μεσσηνέζης
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Butadiene as a Ligand in Open Sandwich Compounds Qunchao Fan, a Jia Fu, a Huidong Li, a Hao Feng, a* Weiguo Sun, a Yaoming Xie, b R. Bruce King, b * and Henry F. Schaefer a School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, Chengdu, China b Department of Chemistry and Center for Computational Quantum Chemistry University of Georgia, Athens, Georgia 30602, USA rbking@chem.uga.edu; fenghao@mail.xhu.edu.cn Supporting Information Tables S1 to S23: Atomic coordinates of the optimized structures for the (C 4 H 6 ) 2 M (M = Ni, Ti, Co, Fe, Mn, Cr, V) complexes. Tables S24 to S46: Harmonic vibrational frequencies (in cm 1 ) and infrared intensities (in parentheses in km/mol) for the (C 4 H 6 ) 2 M (M = Ni, Ti, Co, Fe, Mn, Cr, πv) complexes. Tables S47 to S53: The distances (in Å) of M-C bonds for the (C 4 H 6 ) 2 M (M = Ni, Ti, Co, Fe, Mn, Cr, V) complexes; Tables S54 to S60. Total energies (E in hartree), relative energies (ΔE in kcal/mol), HOMO and LUMO energies (in hartree), HOMO-LUMO gaps (in ev), the spin expectation S 2 values, the angles for the (C 4 H 6 ) 2 M (M = Ni, Ti, Co, Fe, Mn, Cr, V) complexes by all three methods. Complete Gaussian09 reference (Reference 37).
2 Table S1. Optimized coordinates for the (C 4 H 6 ) 2 Ni structure Ni-1S. B3LYP B3LYP* x y z x y z BP86 x y z
3 Table S2. Optimized coordinates for the (C 4 H 6 ) 2 Co structure Co-1D. B3LYP B3LYP* x y z x y z BP86 x y z
4 Table S3. Optimized coordinates for the (C 4 H 6 ) 2 Co structure Co-2D. B3LYP B3LYP* x y z x y z BP86 x y z
5 Table S4. Optimized coordinates for the (C 4 H 6 ) 2 Fe structure Fe-1S. B3LYP B3LYP* x y z x y z BP86 x y z
6 Table S5. Optimized coordinates for the (C 4 H 6 ) 2 Fe structure Fe-2S. B3LYP B3LYP* x y z x y z BP86 x y z
7 Table S6. Optimized coordinates for the (C 4 H 6 ) 2 Fe structure Fe-1T. B3LYP B3LYP* x y z x y z BP86 x y z
8 Table S7. Optimized coordinates for the (C 4 H 6 ) 2 Fe structure Fe-2T. B3LYP B3LYP* x y z x y z BP86 x y z
9 Table S8. Optimized coordinates for the (C 4 H 6 ) 2 Mn structure Mn-1D. B3LYP B3LYP* x y z x y z BP86 x y z
10 Table S9. Optimized coordinates for the (C 4 H 6 ) 2 Mn structure Mn-2D. B3LYP B3LYP* x y z x y z BP86 x y z
11 Table S10. Optimized coordinates for the (C 4 H 6 ) 2 Mn structure Mn-1Q. B3LYP B3LYP* x y z x y z BP86 x y z
12 Table S11. Optimized coordinates for the (C 4 H 6 ) 2 Mn structure Mn-1X. B3LYP B3LYP* x y z x y z BP86 x y z
13 Table S12. Optimized coordinates for the (C 4 H 6 ) 2 Mn structure Mn-2X. B3LYP B3LYP* x y z x y z BP86 x y z
14 Table S13. Optimized coordinates for the (C 4 H 6 ) 2 Cr structure Cr-1S. B3LYP B3LYP* x y z x y z BP86 x y z
15 Table S14. Optimized coordinates for the (C 4 H 6 ) 2 Cr structure Cr-2S. B3LYP B3LYP* x y z x y z BP86 x y z
16 Table S15. Optimized coordinates for the (C 4 H 6 ) 2 Cr structure Cr-1T. B3LYP B3LYP* x y z x y z BP86 x y z
17 Table S16. Optimized coordinates for the (C 4 H 6 ) 2 Cr structure Cr-2T. B3LYP B3LYP* x y z x y z BP86 x y z
18 Table S17. Optimized coordinates for the (C 4 H 6 ) 2 Cr structure Cr-1P. B3LYP B3LYP* x y z x y z BP86 x y z
19 Table S18. Optimized coordinates for the (C 4 H 6 ) 2 Cr structure Cr-2P. B3LYP B3LYP* x y z x y z BP86 x y z
20 Table S19. Optimized coordinates for the (C 4 H 6 ) 2 V structure V-1D. B3LYP B3LYP* x y z x y z BP86 x y z
21 Table S20. Optimized coordinates for the (C 4 H 6 ) 2 V structure V-2D. B3LYP B3LYP* x y z x y z BP86 x y z
22 Table S21. Optimized coordinates for the (C 4 H 6 ) 2 V structure V-1Q. B3LYP B3LYP* x y z x y z BP86 x y z
23 Table S22. Optimized coordinates for the (C 4 H 6 ) 2 V structure V-2Q. B3LYP B3LYP* x y z x y z BP86 x y z
24 Table S23. Optimized coordinates for the (C 4 H 6 ) 2 Ti structure Ti-1S. B3LYP B3LYP* x y z x y z BP86 x y z
25 Table S24. Harmonic vibrational frequencies (in cm 1 ) and infrared intensities (in parentheses in km/mol) for the (C 4 H 6 ) 2 Ni structure Ni-1S. B3LYP B3LYP* BP86 81 ( 1 ) 78 ( 1 ) 82 ( 1 ) 129 ( 2 ) 127 ( 2 ) 134 ( 2 ) 133 ( 1 ) 131 ( 1 ) 139 ( 2 ) 173 ( 3 ) 185 ( 3 ) 230 ( 1 ) 199 ( 3 ) 205 ( 2 ) 230 ( 2 ) 258 ( 5 ) 260 ( 5 ) 277 ( 5 ) 287 ( 1 ) 282 ( 1 ) 284 ( 1 ) 302 ( 0 ) 297 ( 0 ) 301 ( 1 ) 387 ( 1 ) 388 ( 0 ) 399 ( 1 ) 402 ( 5 ) 401 ( 5 ) 404 ( 5 ) 414 ( 3 ) 409 ( 2 ) 410 ( 1 ) 446 ( 0 ) 442 ( 0 ) 439 ( 1 ) 462 ( 12 ) 461 ( 13 ) 465 ( 13 ) 607 ( 9 ) 602 ( 8 ) 595 ( 7 ) 622 ( 0 ) 617 ( 0 ) 609 ( 0 ) 674 ( 0 ) 668 ( 0 ) 654 ( 0 ) 701 ( 15 ) 694 ( 13 ) 680 ( 7 ) 725 ( 0 ) 713 ( 0 ) 697 ( 0 ) 744 ( 5 ) 732 ( 6 ) 718 ( 6 ) 845 ( 29 ) 837 ( 0 ) 814 ( 1 ) 850 ( 0 ) 838 ( 26 ) 816 ( 14 ) 858 ( 10 ) 844 ( 14 ) 822 ( 27 ) 879 ( 7 ) 868 ( 7 ) 845 ( 6 ) 927 ( 0 ) 917 ( 0 ) 877 ( 0 ) 928 ( 1 ) 920 ( 1 ) 887 ( 1 ) 934 ( 0 ) 923 ( 0 ) 901 ( 1 ) 945 ( 3 ) 932 ( 4 ) 901 ( 0 ) 954 ( 0 ) 944 ( 0 ) 902 ( 0 ) 956 ( 0 ) 945 ( 0 ) 903 ( 3 ) 1059 ( 2 ) 1051 ( 3 ) 1025 ( 5 ) 1059 ( 0 ) 1051 ( 0 ) 1026 ( 0 ) 1078 ( 11 ) 1069 ( 10 ) 1037 ( 9 ) 1080 ( 6 ) 1070 ( 6 ) 1038 ( 5 ) 1225 ( 6 ) 1213 ( 6 ) 1175 ( 5 ) 1226 ( 5 ) 1214 ( 5 ) 1176 ( 4 ) 1268 ( 0 ) 1256 ( 0 ) 1215 ( 0 ) 1278 ( 29 ) 1266 ( 24 ) 1227 ( 16 ) 1410 ( 1 ) 1396 ( 1 ) 1354 ( 1 ) 1411 ( 0 ) 1398 ( 0 ) 1355 ( 0 ) 1458 ( 1 ) 1445 ( 2 ) 1406 ( 1 ) 1461 ( 24 ) 1449 ( 19 ) 1414 ( 11 ) 1538 ( 19 ) 1522 ( 18 ) 1472 ( 17 ) 1544 ( 28 ) 1529 ( 24 ) 1481 ( 8 ) 1563 ( 31 ) 1545 ( 28 ) 1493 ( 1 ) 1563 ( 2 ) 1545 ( 2 ) 1494 ( 23 ) 3157 ( 1 ) 3135 ( 1 ) 3074 ( 15 ) 3158 ( 9 ) 3136 ( 9 ) 3074 ( 2 ) 3159 ( 2 ) 3137 ( 2 ) 3077 ( 12 ) 3159 ( 7 ) 3137 ( 7 ) 3077 ( 0 ) 3174 ( 6 ) 3152 ( 5 ) 3095 ( 6 ) 3174 ( 2 ) 3153 ( 2 ) 3095 ( 2 ) 3188 ( 9 ) 3166 ( 9 ) 3108 ( 13 ) 3188 ( 9 ) 3166 ( 9 ) 3108 ( 12 ) 3246 ( 12 ) 3224 ( 12 ) 3162 ( 13 ) 3246 ( 2 ) 3224 ( 2 ) 3163 ( 1 ) 3250 ( 0 ) 3228 ( 0 ) 3166 ( 1 ) 3250 ( 11 ) 3228 ( 11 ) 3167 ( 15 )
26 Table S25. Harmonic vibrational frequencies (in cm 1 ) and infrared intensities (in parentheses in km/mol) for the (C 4 H 6 ) 2 Co structure Co-1D. B3LYP B3LYP* BP86 98 ( 3 ) 97 ( 2 ) 95 ( 2 ) 134 ( 0 ) 132 ( 0 ) 134 ( 0 ) 144 ( 1 ) 143 ( 1 ) 156 ( 1 ) 219 ( 1 ) 229 ( 1 ) 236 ( 4 ) 231 ( 3 ) 238 ( 3 ) 249 ( 0 ) 275 ( 4 ) 283 ( 4 ) 316 ( 0 ) 291 ( 6 ) 299 ( 5 ) 319 ( 3 ) 305 ( 1 ) 310 ( 2 ) 336 ( 5 ) 411 ( 0 ) 415 ( 0 ) 422 ( 4 ) 423 ( 7 ) 426 ( 7 ) 425 ( 2 ) 425 ( 9 ) 427 ( 8 ) 432 ( 8 ) 455 ( 0 ) 455 ( 0 ) 445 ( 0 ) 460 ( 17 ) 459 ( 19 ) 455 ( 22 ) 604 ( 9 ) 602 ( 9 ) 590 ( 8 ) 625 ( 1 ) 624 ( 1 ) 618 ( 0 ) 689 ( 0 ) 686 ( 0 ) 667 ( 10 ) 704 ( 27 ) 698 ( 23 ) 673 ( 0 ) 714 ( 1 ) 706 ( 1 ) 677 ( 4 ) 717 ( 0 ) 712 ( 0 ) 690 ( 1 ) 836 ( 16 ) 834 ( 21 ) 814 ( 11 ) 848 ( 18 ) 842 ( 15 ) 823 ( 30 ) 856 ( 0 ) 849 ( 0 ) 837 ( 0 ) 877 ( 9 ) 873 ( 8 ) 852 ( 7 ) 918 ( 1 ) 910 ( 0 ) 877 ( 0 ) 929 ( 3 ) 918 ( 3 ) 886 ( 1 ) 931 ( 4 ) 925 ( 4 ) 900 ( 2 ) 931 ( 0 ) 925 ( 0 ) 903 ( 0 ) 961 ( 2 ) 945 ( 1 ) 907 ( 4 ) 963 ( 0 ) 947 ( 0 ) 909 ( 0 ) 1062 ( 6 ) 1054 ( 6 ) 1029 ( 7 ) 1064 ( 0 ) 1055 ( 0 ) 1031 ( 0 ) 1077 ( 9 ) 1066 ( 9 ) 1034 ( 7 ) 1079 ( 7 ) 1069 ( 7 ) 1036 ( 6 ) 1215 ( 8 ) 1204 ( 7 ) 1166 ( 5 ) 1217 ( 6 ) 1205 ( 6 ) 1167 ( 5 ) 1266 ( 0 ) 1251 ( 0 ) 1211 ( 0 ) 1269 ( 46 ) 1257 ( 36 ) 1218 ( 21 ) 1409 ( 0 ) 1396 ( 0 ) 1353 ( 0 ) 1410 ( 0 ) 1397 ( 0 ) 1353 ( 0 ) 1462 ( 25 ) 1451 ( 17 ) 1416 ( 1 ) 1465 ( 2 ) 1453 ( 2 ) 1416 ( 6 ) 1527 ( 14 ) 1512 ( 15 ) 1465 ( 14 ) 1528 ( 42 ) 1514 ( 31 ) 1469 ( 12 ) 1549 ( 38 ) 1533 ( 2 ) 1478 ( 1 ) 1550 ( 3 ) 1533 ( 35 ) 1480 ( 25 ) 3146 ( 0 ) 3124 ( 1 ) 3059 ( 10 ) 3146 ( 8 ) 3125 ( 3 ) 3060 ( 0 ) 3149 ( 7 ) 3126 ( 6 ) 3061 ( 5 ) 3149 ( 1 ) 3126 ( 7 ) 3062 ( 12 ) 3170 ( 2 ) 3148 ( 2 ) 3089 ( 4 ) 3170 ( 3 ) 3149 ( 2 ) 3090 ( 2 ) 3185 ( 13 ) 3162 ( 13 ) 3103 ( 19 ) 3185 ( 7 ) 3162 ( 8 ) 3103 ( 11 ) 3235 ( 10 ) 3213 ( 6 ) 3148 ( 1 ) 3235 ( 6 ) 3213 ( 14 ) 3149 ( 22 ) 3237 ( 1 ) 3214 ( 5 ) 3150 ( 11 ) 3238 ( 11 ) 3215 ( 3 ) 3151 ( 0 )
27 Table S26. Harmonic vibrational frequencies (in cm 1 ) and infrared intensities (in parentheses in km/mol) for the (C 4 H 6 ) 2 Co structure Co-2D. B3LYP B3LYP* BP86 18 ( 0 ) 36 ( 0 ) 49 ( 0 ) 153 ( 1 ) 150 ( 1 ) 156 ( 1 ) 190 ( 1 ) 185 ( 1 ) 198 ( 2 ) 298 ( 2 ) 293 ( 2 ) 287 ( 2 ) 315 ( 1 ) 313 ( 1 ) 317 ( 0 ) 351 ( 0 ) 352 ( 0 ) 357 ( 0 ) 366 ( 1 ) 370 ( 1 ) 378 ( 2 ) 385 ( 8 ) 388 ( 10 ) 389 ( 7 ) 389 ( 10 ) 393 ( 3 ) 412 ( 0 ) 447 ( 9 ) 441 ( 10 ) 435 ( 8 ) 454 ( 0 ) 452 ( 0 ) 437 ( 0 ) 458 ( 6 ) 454 ( 6 ) 443 ( 11 ) 476 ( 8 ) 473 ( 8 ) 471 ( 9 ) 627 ( 0 ) 623 ( 0 ) 611 ( 0 ) 649 ( 1 ) 641 ( 1 ) 621 ( 1 ) 703 ( 52 ) 696 ( 36 ) 690 ( 15 ) 719 ( 22 ) 707 ( 19 ) 693 ( 12 ) 740 ( 0 ) 725 ( 0 ) 700 ( 0 ) 748 ( 0 ) 737 ( 0 ) 730 ( 0 ) 841 ( 3 ) 833 ( 5 ) 818 ( 11 ) 868 ( 0 ) 856 ( 0 ) 837 ( 0 ) 876 ( 14 ) 865 ( 12 ) 852 ( 8 ) 904 ( 3 ) 890 ( 1 ) 870 ( 0 ) 909 ( 3 ) 896 ( 2 ) 878 ( 0 ) 936 ( 19 ) 922 ( 19 ) 899 ( 0 ) 951 ( 13 ) 936 ( 0 ) 902 ( 15 ) 952 ( 0 ) 939 ( 0 ) 905 ( 0 ) 955 ( 0 ) 941 ( 11 ) 915 ( 8 ) 956 ( 2 ) 946 ( 1 ) 921 ( 3 ) 1056 ( 0 ) 1046 ( 0 ) 1018 ( 0 ) 1062 ( 13 ) 1053 ( 13 ) 1026 ( 11 ) 1069 ( 22 ) 1061 ( 19 ) 1035 ( 14 ) 1072 ( 0 ) 1064 ( 0 ) 1039 ( 0 ) 1176 ( 0 ) 1166 ( 0 ) 1136 ( 0 ) 1181 ( 12 ) 1171 ( 11 ) 1142 ( 9 ) 1203 ( 65 ) 1197 ( 54 ) 1171 ( 32 ) 1222 ( 0 ) 1215 ( 0 ) 1189 ( 0 ) 1393 ( 0 ) 1380 ( 0 ) 1341 ( 0 ) 1396 ( 0 ) 1383 ( 0 ) 1344 ( 0 ) 1471 ( 36 ) 1459 ( 25 ) 1420 ( 8 ) 1483 ( 1 ) 1471 ( 2 ) 1433 ( 4 ) 1507 ( 0 ) 1493 ( 0 ) 1452 ( 0 ) 1509 ( 26 ) 1493 ( 24 ) 1455 ( 6 ) 1510 ( 7 ) 1496 ( 7 ) 1456 ( 15 ) 1520 ( 15 ) 1506 ( 14 ) 1470 ( 11 ) 3135 ( 0 ) 3112 ( 0 ) 3053 ( 13 ) 3135 ( 10 ) 3113 ( 10 ) 3053 ( 0 ) 3137 ( 4 ) 3114 ( 4 ) 3054 ( 8 ) 3137 ( 19 ) 3115 ( 19 ) 3054 ( 24 ) 3167 ( 0 ) 3143 ( 0 ) 3085 ( 0 ) 3168 ( 1 ) 3145 ( 1 ) 3086 ( 3 ) 3183 ( 4 ) 3159 ( 4 ) 3100 ( 6 ) 3184 ( 24 ) 3161 ( 24 ) 3101 ( 33 ) 3223 ( 0 ) 3201 ( 0 ) 3144 ( 0 ) 3226 ( 0 ) 3203 ( 0 ) 3146 ( 0 ) 3226 ( 29 ) 3204 ( 28 ) 3146 ( 35 ) 3229 ( 8 ) 3207 ( 8 ) 3148 ( 8 )
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