supplementary.doc 125KB Jun 05 2011 09:30:52 PM
SUPPLEMENTARY MATERIAL
TABLE SI. Unscaled B3LYP/6-311G(d,p) harmonic vibrational frequencies (cm-1) of the various
intermediates and transition states on the doublet C4H3 PES and the C(3Pj) + C3H3(X2B1) reaction
products.
Species
i1
i2
i3a (B3LYP)
i4
i5-cis
i5-trans
i6
i7
i8
i9
i10
i11
i12
p1
p2
p3a
p4
p5
HCCCC
tsi1i2a
tsi1i3
tsi1i11
tsi1i12
tsi2i3
tsi2i4
tsi2i5
tsi3i4
tsi3i5
tsi3i6
tsi4i6
tsi4i7
tsi5i9
tsi5i10
tsi6i8
tsi7i11
tsi8i11a
tsi10i11
tsi10i12
tsi11i12
tsi3p1
tsi5p1
Frequencies (cm –1)
230, 345, 448, 696, 713, 763, 902, 927, 1013, 1419, 1622, 1808, 3133, 3215, 3292
71, 129, 374, 452, 666, 884, 903, 960, 975, 1407, 1477, 1881, 2919, 3061, 3129
82, 229, 264, 378, 541, 637, 885, 901, 977, 1433, 1800, 2016, 3064, 3124, 3468
224, 330, 534, 851, 878, 967, 1015, 1074, 1295, 1378, 1468, 1657, 3135, 3152, 3243
224, 328, 533, 649, 675, 686, 799, 834, 1011, 1264, 1639, 2209, 3024, 3246, 3477
213, 339, 511, 647, 683, 705, 852, 872, 992, 1266, 1623, 2199, 3096, 3240, 3477
70, 154, 319, 349, 794, 991, 1019, 1366, 1398, 1440, 1465, 1988, 2998, 3057, 3065
171, 262, 355, 703, 899, 934, 1030, 1041, 1087, 1243, 1492, 1684, 3101, 3201, 3286
33, 311, 390, 640, 786, 1018, 1036, 1331, 1395, 1457, 1467, 1714, 3033, 3099, 3113
357, 385, 494, 655, 708, 789, 871, 885, 1011, 1043, 1602, 1801, 3223, 3268, 3291
309, 582, 609, 658, 791, 830, 837, 1020, 1086, 1165, 1476, 1598, 3148, 3261, 3274
418, 659, 738, 800, 909, 1017, 1041, 1083, 1165, 1186, 1446, 1512, 3088, 3099, 3172
502, 669, 766, 868, 923, 1031, 1054, 1100, 1122, 1178, 1467, 1496, 3105, 3170, 3285
237, 237, 525, 525, 662, 662, 670, 670, 917, 2111, 2285, 3477, 3479
159, 206, 418, 518, 783, 925, 950, 1374, 1746, 2164, 3134, 3214
541, 555, 615, 802, 924, 1033, 1040, 1246, 1285, 1411, 3210, 3227
435, 492, 951, 964, 1009, 1052, 1114, 1229, 1493, 1528, 3100, 3179
179, 375, 666, 728, 819, 830, 971, 986, 1650, 1866, 3278, 3333
284, 284, 660, 660, 927, 1027, 1027, 2121, 2278, 3476
345i, 335, 384, 528, 689, 790, 980, 1068, 1142, 1406, 1659, 1874, 3155, 3263, 3388
735i, 116, 312, 502, 572, 844, 882, 964, 1044, 1420, 1636, 1765, 3031, 3158, 3396
474i, 346, 540, 738, 814, 910, 928, 953, 1072, 1297, 1474, 1535, 3103, 3197, 3222
300i, 419, 576, 644, 822, 935, 979, 1029, 1127, 1382, 1480, 1601, 3096, 3181, 3262
154i, 116, 289, 404, 552, 822, 915, 919, 974, 1425, 1580, 1876, 2685, 3058, 3132
1042i, 82, 228, 271, 427, 493, 816, 863, 954, 1403, 1616, 1909, 2422, 3105, 3181
1896i, 86, 428, 476, 742, 771, 830, 1011, 1081, 1154, 1499, 1628, 1680, 3211, 3285
1007i, 321, 444, 512, 683, 701, 822, 1008, 1103, 1437, 1529, 1755, 1957, 3132, 3233
2124i, 192, 216, 309, 482, 552, 587, 675, 817, 893, 1842, 2153, 2322, 3061, 3474
1528i, 414, 453, 468, 703, 946, 1004, 1070, 1071, 1323, 1474, 1526, 1752, 3077, 3168
1442i, 186, 201, 419, 626, 895, 951, 1050, 1211, 1473, 1550, 1969, 2161, 3052, 3179
569i, 231, 314, 662, 782, 976, 997, 1031, 1227, 1289, 1491, 1792, 3082, 3206, 3225
725i, 337, 375, 496, 510, 595, 755, 866, 947, 1156, 1659, 1889, 3152, 3240, 3415
678i, 413, 524, 546, 694, 826, 872, 909, 1028, 1203, 1597, 1678, 3125, 3199, 3351
1072i, 51, 215, 309, 864, 999, 1032, 1376, 1444, 1446, 1460, 1624, 2985, 3064, 3083
160i, 256, 707, 777, 842, 906, 1036, 1056, 1102, 1192, 1485, 1873, 3072, 3148, 3221
851i, 459, 498, 688, 918, 965, 1080, 1120, 1258, 1488, 1652, 1830, 2604, 3135, 3244
1355i, 436, 542, 581, 669, 890, 998, 1040, 1067, 1148, 1281, 1383, 2214, 3134, 3283
1355i, 286, 498, 598, 705, 857, 978, 1006, 1087, 1136, 1335, 1548, 2045, 3145, 3320
1504i, 288, 561, 652, 772, 930, 946, 1003, 1106, 1146, 1394, 1452, 2110, 3088, 3165
414i, 188, 237,303, 522, 529, 650, 658, 664, 716, 920, 2088, 2255, 3469, 3476
856i, 256, 256, 469, 530, 544, 630, 663, 665, 672, 916, 2038, 2249, 3460, 3477
S1
tsi4p2
tsi6p2
tsi7p5
tsabstra
tsi3(1,4)pr1
tsi6(1,1)pr1
n-C4H3(2A”)a
tsi3(1,1)pr1(2A”)a
560i, 178, 183, 215, 368, 450, 520, 795, 916, 948, 1382, 1734, 2136, 3135, 3228
208i, 144, 158, 224, 273, 420, 516, 788, 922, 953, 1375, 1730, 2147, 3135, 3216
449i, 149, 178, 275, 385, 670, 729, 805, 832, 966, 992, 1563, 1846, 3281, 3333
909i, 161, 233, 305, 451, 452, 596, 637, 902, 925, 1025, 2203, 2917, 3615, 3690
1297i, 361, 404, 471, 562, 598, 654, 806, 1089, 1190, 1209, 1743, 1813, 1992, 3403
1351i, 98, 170, 196, 371, 510, 586, 756, 938, 994, 1262, 1732, 2073, 3133, 3338
119, 218, 437,542, 866, 894, 921, 935, 1094, 1345, 1529, 2253, 3118, 3167, 3269
1458i, 117, 226, 378, 446, 552, 738, 856, 939, 1256, 1313, 1632, 2127, 2948, 3255
a
MP2/6-311G** frequencies.
S2
OPTIMIZED GEOMETRIES OF VARIOUS TRANSITION STATES
(CARTESIAN COORDINATES, Å)
tsi1i2
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.268
-1.168
-0.264
1.030
-1.596
1.596
1.589
0.159
-1.097
0.085
0.195
1.097
-0.011
0.479
0.834
0.569
-0.377
-0.355
1.243
0.553
-1.243
tsi1i3
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.684
-1.545
0.446
1.754
-2.341
2.341
2.305
0.885
-0.028
0.033
-0.001
-0.743
0.919
-0.919
-0.257
-0.200
-0.038
0.079
-0.166
-0.003
0.257
tsi1i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.373
-0.031
-1.206
0.766
-1.533
1.533
0.777
1.098
0.815
-0.242
-0.248
-1.098
-0.648
-0.576
-0.207
-0.484
-0.355
-0.107
-0.928
-0.765
0.928
tsi1i12
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.101
0.035
-0.265
1.173
-2.148
2.148
1.145
0.123
0.862
-0.862
0.334
0.361
0.753
-0.455
0.626
0.269
0.987
-0.239
0.707
-0.007
-0.987
tsi2i3
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
1.572
0.284
-1.049
-2.268
2.268
2.015
-1.591
-0.389
-0.381
-0.270
-0.722
-0.645
-0.146
0.722
0.085
0.273
0.063
-0.166
0.882
-0.882
0.239
tsi2i4
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.299
-1.001
0.340
1.634
-0.660
2.299
2.091
-0.511
-0.331
-0.256
-0.064
0.800
-0.894
0.894
0.020
0.005
-0.011
-0.001
0.219
-0.226
0.226
S3
tsi2i5
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.188
0.161
-1.105
1.075
-2.129
2.129
0.312
0.445
0.984
-0.862
0.107
0.947
-0.079
-0.984
0.127
0.149
-0.178
-0.119
0.312
-0.240
-0.312
tsi3i4
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.955
-1.102
-0.062
1.208
-0.876
1.539
1.955
-0.146
-1.148
-0.225
0.120
0.775
1.148
-0.664
0.204
0.110
0.008
-0.122
0.098
-0.149
-0.204
tsi3i5
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.770
-0.617
0.640
1.906
-2.769
1.206
2.770
-0.813
-0.515
-0.021
0.011
-1.110
1.110
-0.621
0.376
0.145
-0.098
-0.364
0.575
-0.168
-0.575
tsi3i6
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.493
-1.612
-0.357
0.786
-0.239
1.612
1.069
-0.461
0.834
0.939
0.130
-0.939
0.150
-0.080
-0.079
0.166
-0.372
-0.162
-0.193
-0.869
0.869
tsi4i6
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.258
-1.022
0.201
1.523
0.974
1.873
2.258
-0.291
0.011
0.454
0.128
0.806
-0.907
0.907
-0.118
0.060
0.267
0.470
-0.648
0.502
0.648
tsi4i7
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
0.317
-0.750
1.072
-1.646
0.445
1.158
1.646
0.438
-0.413
-0.754
-1.350
1.362
-1.362
-1.074
0.012
-0.062
0.010
-0.023
0.559
-0.880
0.880
tsi5i9
C(1)
C(2)
C(3)
C(4)
1.123
1.457
-0.154
-1.361
0.478
-0.761
-0.139
-0.425
-0.085
0.137
-0.180
-0.312
S4
H(5)
H(6)
H(7)
1.522
2.231
-2.231
1.484
-1.484
-1.040
-0.169
0.349
-0.349
tsi5i10
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.719
0.769
0.989
-1.116
1.435
1.837
-1.837
0.561
0.586
-0.716
-0.646
1.435
-1.396
-1.435
0.040
0.061
-0.044
-0.066
0.141
-0.089
-0.141
tsi6i8
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.246
-1.936
-0.115
1.272
1.504
1.485
1.936
0.944
-0.154
0.346
0.129
0.582
-0.944
0.555
-0.181
-0.422
-0.512
-0.106
0.867
-0.076
-0.867
tsi7i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
0.944
-0.091
0.649
-0.826
1.366
-1.366
-1.348
1.252
0.598
-0.627
-0.584
-1.252
-1.162
-0.474
0.902
0.531
0.010
0.046
0.521
0.795
-0.902
tsi8i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.380
-1.741
-0.354
0.746
-0.095
0.709
1.741
-0.495
0.704
0.903
0.056
-0.903
-0.429
0.283
0.794
0.382
0.520
0.181
0.794
-0.794
0.563
tsi10i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.600
-0.166
0.773
1.503
-1.503
-0.247
0.812
0.703
-0.619
0.876
-0.140
1.287
-1.287
-0.995
0.041
-0.063
-0.163
0.360
0.063
-0.916
0.916
tsi10i12
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
1.030
0.313
-0.238
-1.323
2.045
-0.633
-2.045
0.499
-0.555
1.035
0.224
0.794
-1.035
0.216
0.337
-0.182
0.280
0.295
0.519
0.474
-0.519
S5
tsi11i12
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.854
0.418
0.352
1.510
-1.345
-1.543
1.543
0.003
-0.840
0.840
0.001
-0.204
0.093
-0.753
-0.040
-0.163
-0.064
0.134
0.912
-0.876
-0.912
tsi3p1
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.858
-0.669
0.674
1.869
-2.906
2.906
2.409
-1.037
-1.038
-1.046
-0.998
-1.035
-1.115
1.115
0.324
0.121
-0.109
-0.304
0.503
-0.503
0.011
tsi5p1
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.885
-0.693
0.665
1.871
-2.934
2.934
0.519
-0.988
-0.813
-0.609
-0.785
-1.147
-0.762
1.147
0.360
0.305
0.240
0.315
0.410
0.315
-0.410
tsi4p2
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.296
-0.997
0.288
1.594
1.950
2.296
0.253
-0.406
-0.402
-0.361
-0.536
-1.554
0.271
1.554
-0.207
-0.137
-0.063
-0.019
-0.145
0.133
0.207
tsi6p2
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.226
-0.961
0.299
1.591
2.119
2.106
2.226
-0.808
-0.819
-0.848
-0.816
-1.054
-0.827
1.054
0.048
0.038
0.025
0.019
0.934
-0.934
0.240
tsi7p5
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.119
-0.673
0.618
-0.192
-1.608
1.608
1.178
0.480
-0.848
-0.791
1.742
-1.360
-1.151
-1.742
-0.618
-0.928
-0.881
-0.340
-1.066
-1.087
1.087
tsi3(1,4)pr1
C(1)
2.019
C(2)
1.448
C(3)
0.111
C(4)
-0.963
-0.051
1.059
1.079
0.448
-0.077
0.145
0.208
0.145
S6
H(5)
H(6)
H(7)
-2.019
-0.009
0.906
0.298
-0.951
-1.079
0.167
-0.144
-0.208
tsi3(1,1)pr1 (2A”)
C(1)
0.356 -0.350
C(2)
-0.935 -0.381
C(3)
1.623 -0.115
C(4)
-2.197 -0.674
H(6)
3.117 0.674
H(7)
-3.117 0.048
H(5)
2.661 -0.300
0.152
0.203
0.048
0.308
-0.205
0.331
-0.331
tsi6(1,1)pr1
C(1)
-2.361
C(2)
-1.087
C(3)
0.198
C(4)
1.473
H(5)
2.361
H(6)
1.963
H(7)
2.050
-0.327
-0.398
-0.493
-0.409
-0.968
0.968
0.792
0.223
0.070
-0.088
-0.206
-0.422
-0.395
0.422
tsabstr
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.927
-0.840
-0.718
-0.866
-1.008
0.319
1.008
-0.358
-0.360
-0.348
-0.478
-0.358
0.115
0.478
-1.929
-0.715
0.624
1.872
-2.989
2.884
2.989
S7
TABLE SI. Unscaled B3LYP/6-311G(d,p) harmonic vibrational frequencies (cm-1) of the various
intermediates and transition states on the doublet C4H3 PES and the C(3Pj) + C3H3(X2B1) reaction
products.
Species
i1
i2
i3a (B3LYP)
i4
i5-cis
i5-trans
i6
i7
i8
i9
i10
i11
i12
p1
p2
p3a
p4
p5
HCCCC
tsi1i2a
tsi1i3
tsi1i11
tsi1i12
tsi2i3
tsi2i4
tsi2i5
tsi3i4
tsi3i5
tsi3i6
tsi4i6
tsi4i7
tsi5i9
tsi5i10
tsi6i8
tsi7i11
tsi8i11a
tsi10i11
tsi10i12
tsi11i12
tsi3p1
tsi5p1
Frequencies (cm –1)
230, 345, 448, 696, 713, 763, 902, 927, 1013, 1419, 1622, 1808, 3133, 3215, 3292
71, 129, 374, 452, 666, 884, 903, 960, 975, 1407, 1477, 1881, 2919, 3061, 3129
82, 229, 264, 378, 541, 637, 885, 901, 977, 1433, 1800, 2016, 3064, 3124, 3468
224, 330, 534, 851, 878, 967, 1015, 1074, 1295, 1378, 1468, 1657, 3135, 3152, 3243
224, 328, 533, 649, 675, 686, 799, 834, 1011, 1264, 1639, 2209, 3024, 3246, 3477
213, 339, 511, 647, 683, 705, 852, 872, 992, 1266, 1623, 2199, 3096, 3240, 3477
70, 154, 319, 349, 794, 991, 1019, 1366, 1398, 1440, 1465, 1988, 2998, 3057, 3065
171, 262, 355, 703, 899, 934, 1030, 1041, 1087, 1243, 1492, 1684, 3101, 3201, 3286
33, 311, 390, 640, 786, 1018, 1036, 1331, 1395, 1457, 1467, 1714, 3033, 3099, 3113
357, 385, 494, 655, 708, 789, 871, 885, 1011, 1043, 1602, 1801, 3223, 3268, 3291
309, 582, 609, 658, 791, 830, 837, 1020, 1086, 1165, 1476, 1598, 3148, 3261, 3274
418, 659, 738, 800, 909, 1017, 1041, 1083, 1165, 1186, 1446, 1512, 3088, 3099, 3172
502, 669, 766, 868, 923, 1031, 1054, 1100, 1122, 1178, 1467, 1496, 3105, 3170, 3285
237, 237, 525, 525, 662, 662, 670, 670, 917, 2111, 2285, 3477, 3479
159, 206, 418, 518, 783, 925, 950, 1374, 1746, 2164, 3134, 3214
541, 555, 615, 802, 924, 1033, 1040, 1246, 1285, 1411, 3210, 3227
435, 492, 951, 964, 1009, 1052, 1114, 1229, 1493, 1528, 3100, 3179
179, 375, 666, 728, 819, 830, 971, 986, 1650, 1866, 3278, 3333
284, 284, 660, 660, 927, 1027, 1027, 2121, 2278, 3476
345i, 335, 384, 528, 689, 790, 980, 1068, 1142, 1406, 1659, 1874, 3155, 3263, 3388
735i, 116, 312, 502, 572, 844, 882, 964, 1044, 1420, 1636, 1765, 3031, 3158, 3396
474i, 346, 540, 738, 814, 910, 928, 953, 1072, 1297, 1474, 1535, 3103, 3197, 3222
300i, 419, 576, 644, 822, 935, 979, 1029, 1127, 1382, 1480, 1601, 3096, 3181, 3262
154i, 116, 289, 404, 552, 822, 915, 919, 974, 1425, 1580, 1876, 2685, 3058, 3132
1042i, 82, 228, 271, 427, 493, 816, 863, 954, 1403, 1616, 1909, 2422, 3105, 3181
1896i, 86, 428, 476, 742, 771, 830, 1011, 1081, 1154, 1499, 1628, 1680, 3211, 3285
1007i, 321, 444, 512, 683, 701, 822, 1008, 1103, 1437, 1529, 1755, 1957, 3132, 3233
2124i, 192, 216, 309, 482, 552, 587, 675, 817, 893, 1842, 2153, 2322, 3061, 3474
1528i, 414, 453, 468, 703, 946, 1004, 1070, 1071, 1323, 1474, 1526, 1752, 3077, 3168
1442i, 186, 201, 419, 626, 895, 951, 1050, 1211, 1473, 1550, 1969, 2161, 3052, 3179
569i, 231, 314, 662, 782, 976, 997, 1031, 1227, 1289, 1491, 1792, 3082, 3206, 3225
725i, 337, 375, 496, 510, 595, 755, 866, 947, 1156, 1659, 1889, 3152, 3240, 3415
678i, 413, 524, 546, 694, 826, 872, 909, 1028, 1203, 1597, 1678, 3125, 3199, 3351
1072i, 51, 215, 309, 864, 999, 1032, 1376, 1444, 1446, 1460, 1624, 2985, 3064, 3083
160i, 256, 707, 777, 842, 906, 1036, 1056, 1102, 1192, 1485, 1873, 3072, 3148, 3221
851i, 459, 498, 688, 918, 965, 1080, 1120, 1258, 1488, 1652, 1830, 2604, 3135, 3244
1355i, 436, 542, 581, 669, 890, 998, 1040, 1067, 1148, 1281, 1383, 2214, 3134, 3283
1355i, 286, 498, 598, 705, 857, 978, 1006, 1087, 1136, 1335, 1548, 2045, 3145, 3320
1504i, 288, 561, 652, 772, 930, 946, 1003, 1106, 1146, 1394, 1452, 2110, 3088, 3165
414i, 188, 237,303, 522, 529, 650, 658, 664, 716, 920, 2088, 2255, 3469, 3476
856i, 256, 256, 469, 530, 544, 630, 663, 665, 672, 916, 2038, 2249, 3460, 3477
S1
tsi4p2
tsi6p2
tsi7p5
tsabstra
tsi3(1,4)pr1
tsi6(1,1)pr1
n-C4H3(2A”)a
tsi3(1,1)pr1(2A”)a
560i, 178, 183, 215, 368, 450, 520, 795, 916, 948, 1382, 1734, 2136, 3135, 3228
208i, 144, 158, 224, 273, 420, 516, 788, 922, 953, 1375, 1730, 2147, 3135, 3216
449i, 149, 178, 275, 385, 670, 729, 805, 832, 966, 992, 1563, 1846, 3281, 3333
909i, 161, 233, 305, 451, 452, 596, 637, 902, 925, 1025, 2203, 2917, 3615, 3690
1297i, 361, 404, 471, 562, 598, 654, 806, 1089, 1190, 1209, 1743, 1813, 1992, 3403
1351i, 98, 170, 196, 371, 510, 586, 756, 938, 994, 1262, 1732, 2073, 3133, 3338
119, 218, 437,542, 866, 894, 921, 935, 1094, 1345, 1529, 2253, 3118, 3167, 3269
1458i, 117, 226, 378, 446, 552, 738, 856, 939, 1256, 1313, 1632, 2127, 2948, 3255
a
MP2/6-311G** frequencies.
S2
OPTIMIZED GEOMETRIES OF VARIOUS TRANSITION STATES
(CARTESIAN COORDINATES, Å)
tsi1i2
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.268
-1.168
-0.264
1.030
-1.596
1.596
1.589
0.159
-1.097
0.085
0.195
1.097
-0.011
0.479
0.834
0.569
-0.377
-0.355
1.243
0.553
-1.243
tsi1i3
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.684
-1.545
0.446
1.754
-2.341
2.341
2.305
0.885
-0.028
0.033
-0.001
-0.743
0.919
-0.919
-0.257
-0.200
-0.038
0.079
-0.166
-0.003
0.257
tsi1i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.373
-0.031
-1.206
0.766
-1.533
1.533
0.777
1.098
0.815
-0.242
-0.248
-1.098
-0.648
-0.576
-0.207
-0.484
-0.355
-0.107
-0.928
-0.765
0.928
tsi1i12
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.101
0.035
-0.265
1.173
-2.148
2.148
1.145
0.123
0.862
-0.862
0.334
0.361
0.753
-0.455
0.626
0.269
0.987
-0.239
0.707
-0.007
-0.987
tsi2i3
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
1.572
0.284
-1.049
-2.268
2.268
2.015
-1.591
-0.389
-0.381
-0.270
-0.722
-0.645
-0.146
0.722
0.085
0.273
0.063
-0.166
0.882
-0.882
0.239
tsi2i4
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.299
-1.001
0.340
1.634
-0.660
2.299
2.091
-0.511
-0.331
-0.256
-0.064
0.800
-0.894
0.894
0.020
0.005
-0.011
-0.001
0.219
-0.226
0.226
S3
tsi2i5
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.188
0.161
-1.105
1.075
-2.129
2.129
0.312
0.445
0.984
-0.862
0.107
0.947
-0.079
-0.984
0.127
0.149
-0.178
-0.119
0.312
-0.240
-0.312
tsi3i4
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.955
-1.102
-0.062
1.208
-0.876
1.539
1.955
-0.146
-1.148
-0.225
0.120
0.775
1.148
-0.664
0.204
0.110
0.008
-0.122
0.098
-0.149
-0.204
tsi3i5
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.770
-0.617
0.640
1.906
-2.769
1.206
2.770
-0.813
-0.515
-0.021
0.011
-1.110
1.110
-0.621
0.376
0.145
-0.098
-0.364
0.575
-0.168
-0.575
tsi3i6
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.493
-1.612
-0.357
0.786
-0.239
1.612
1.069
-0.461
0.834
0.939
0.130
-0.939
0.150
-0.080
-0.079
0.166
-0.372
-0.162
-0.193
-0.869
0.869
tsi4i6
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.258
-1.022
0.201
1.523
0.974
1.873
2.258
-0.291
0.011
0.454
0.128
0.806
-0.907
0.907
-0.118
0.060
0.267
0.470
-0.648
0.502
0.648
tsi4i7
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
0.317
-0.750
1.072
-1.646
0.445
1.158
1.646
0.438
-0.413
-0.754
-1.350
1.362
-1.362
-1.074
0.012
-0.062
0.010
-0.023
0.559
-0.880
0.880
tsi5i9
C(1)
C(2)
C(3)
C(4)
1.123
1.457
-0.154
-1.361
0.478
-0.761
-0.139
-0.425
-0.085
0.137
-0.180
-0.312
S4
H(5)
H(6)
H(7)
1.522
2.231
-2.231
1.484
-1.484
-1.040
-0.169
0.349
-0.349
tsi5i10
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.719
0.769
0.989
-1.116
1.435
1.837
-1.837
0.561
0.586
-0.716
-0.646
1.435
-1.396
-1.435
0.040
0.061
-0.044
-0.066
0.141
-0.089
-0.141
tsi6i8
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.246
-1.936
-0.115
1.272
1.504
1.485
1.936
0.944
-0.154
0.346
0.129
0.582
-0.944
0.555
-0.181
-0.422
-0.512
-0.106
0.867
-0.076
-0.867
tsi7i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
0.944
-0.091
0.649
-0.826
1.366
-1.366
-1.348
1.252
0.598
-0.627
-0.584
-1.252
-1.162
-0.474
0.902
0.531
0.010
0.046
0.521
0.795
-0.902
tsi8i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.380
-1.741
-0.354
0.746
-0.095
0.709
1.741
-0.495
0.704
0.903
0.056
-0.903
-0.429
0.283
0.794
0.382
0.520
0.181
0.794
-0.794
0.563
tsi10i11
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.600
-0.166
0.773
1.503
-1.503
-0.247
0.812
0.703
-0.619
0.876
-0.140
1.287
-1.287
-0.995
0.041
-0.063
-0.163
0.360
0.063
-0.916
0.916
tsi10i12
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
1.030
0.313
-0.238
-1.323
2.045
-0.633
-2.045
0.499
-0.555
1.035
0.224
0.794
-1.035
0.216
0.337
-0.182
0.280
0.295
0.519
0.474
-0.519
S5
tsi11i12
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.854
0.418
0.352
1.510
-1.345
-1.543
1.543
0.003
-0.840
0.840
0.001
-0.204
0.093
-0.753
-0.040
-0.163
-0.064
0.134
0.912
-0.876
-0.912
tsi3p1
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.858
-0.669
0.674
1.869
-2.906
2.906
2.409
-1.037
-1.038
-1.046
-0.998
-1.035
-1.115
1.115
0.324
0.121
-0.109
-0.304
0.503
-0.503
0.011
tsi5p1
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-1.885
-0.693
0.665
1.871
-2.934
2.934
0.519
-0.988
-0.813
-0.609
-0.785
-1.147
-0.762
1.147
0.360
0.305
0.240
0.315
0.410
0.315
-0.410
tsi4p2
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.296
-0.997
0.288
1.594
1.950
2.296
0.253
-0.406
-0.402
-0.361
-0.536
-1.554
0.271
1.554
-0.207
-0.137
-0.063
-0.019
-0.145
0.133
0.207
tsi6p2
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-2.226
-0.961
0.299
1.591
2.119
2.106
2.226
-0.808
-0.819
-0.848
-0.816
-1.054
-0.827
1.054
0.048
0.038
0.025
0.019
0.934
-0.934
0.240
tsi7p5
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.119
-0.673
0.618
-0.192
-1.608
1.608
1.178
0.480
-0.848
-0.791
1.742
-1.360
-1.151
-1.742
-0.618
-0.928
-0.881
-0.340
-1.066
-1.087
1.087
tsi3(1,4)pr1
C(1)
2.019
C(2)
1.448
C(3)
0.111
C(4)
-0.963
-0.051
1.059
1.079
0.448
-0.077
0.145
0.208
0.145
S6
H(5)
H(6)
H(7)
-2.019
-0.009
0.906
0.298
-0.951
-1.079
0.167
-0.144
-0.208
tsi3(1,1)pr1 (2A”)
C(1)
0.356 -0.350
C(2)
-0.935 -0.381
C(3)
1.623 -0.115
C(4)
-2.197 -0.674
H(6)
3.117 0.674
H(7)
-3.117 0.048
H(5)
2.661 -0.300
0.152
0.203
0.048
0.308
-0.205
0.331
-0.331
tsi6(1,1)pr1
C(1)
-2.361
C(2)
-1.087
C(3)
0.198
C(4)
1.473
H(5)
2.361
H(6)
1.963
H(7)
2.050
-0.327
-0.398
-0.493
-0.409
-0.968
0.968
0.792
0.223
0.070
-0.088
-0.206
-0.422
-0.395
0.422
tsabstr
C(1)
C(2)
C(3)
C(4)
H(5)
H(6)
H(7)
-0.927
-0.840
-0.718
-0.866
-1.008
0.319
1.008
-0.358
-0.360
-0.348
-0.478
-0.358
0.115
0.478
-1.929
-0.715
0.624
1.872
-2.989
2.884
2.989
S7