Attachment to manuscript
uB3LYP/6-311++g(d,p)
- Benzoyl Radical + Amylene
Benzoyl Radical:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 1.277877 1.329961 0.000005
2 6 0 -0.090248 1.090395 0.000033
3 6 0 -0.563848 -0.231562 0.000033
4 6 0 0.336622 -1.301554 0.000004
5 6 0 1.706724 -1.055246 -0.000023
6 6 0 2.174943 0.258189 -0.000024
7 1 0 1.650213 2.348154 0.000014
8 1 0 -0.801425 1.908079 0.000044
9 1 0 -0.048635 -2.314648 0.000023
10 1 0 2.407270 -1.882054 -0.000052
11 1 0 3.242132 0.450048 -0.000046
12 6 0 -2.016965 -0.511098 0.000086
13 8 0 -2.925023 0.251989 -0.000084
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Amylene:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 2.485580 -0.215803 -0.300970
2 1 0 2.455581 -1.226296 -0.698428
3 1 0 3.426919 0.315295 -0.388079
4 6 0 1.418363 0.340395 0.268869
5 1 0 1.498212 1.357663 0.651587
6 6 0 0.075297 -0.313886 0.426965
7 1 0 0.119349 -1.341599 0.049261
8 1 0 -0.166818 -0.383044 1.496553
9 6 0 -2.431044 -0.197326 -0.077041
10 1 0 -3.215593 0.363905 -0.591882
11 1 0 -2.446737 -1.221045 -0.464015
12 1 0 -2.695069 -0.240998 0.984385
13 6 0 -1.058631 0.450198 -0.280568
14 1 0 -0.831778 0.511922 -1.350532
15 1 0 -1.081453 1.482735 0.087622
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Product:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 3.924222 1.081490 0.233002
2 6 0 2.566036 1.230575 -0.019255
3 6 0 1.727751 0.109003 -0.095948
4 6 0 2.280870 -1.165383 0.087251
5 6 0 3.642628 -1.314428 0.341091
6 6 0 4.465886 -0.192496 0.413577
7 1 0 4.563117 1.955629 0.289394
8 1 0 2.127639 2.210641 -0.161920
9 1 0 1.656322 -2.048326 0.035244
10 1 0 4.059856 -2.305046 0.481967
11 1 0 5.525748 -0.309519 0.610572
12 6 0 0.266735 0.333886 -0.372080
13 8 0 -0.171211 1.458942 -0.505028
14 6 0 -0.655242 -0.898674 -0.478576
15 1 0 -0.581979 -1.434918 0.478019
16 1 0 -0.223355 -1.565882 -1.234246
17 6 0 -2.076257 -0.586096 -0.799100
18 1 0 -2.345184 -0.459276 -1.843586
19 6 0 -3.032358 -0.111109 0.241148
20 1 0 -2.871103 -0.668154 1.176003
21 1 0 -2.803135 0.940006 0.489324
22 6 0 -4.508596 -0.211327 -0.170274
23 1 0 -4.748165 -1.256234 -0.397723
24 1 0 -4.655962 0.347343 -1.101910
25 6 0 -5.466950 0.317538 0.899890
26 1 0 -5.362872 -0.240429 1.836046
27 1 0 -6.508702 0.233216 0.578425
28 1 0 -5.270876 1.371538 1.120257
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TS:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 4.086618 0.922466 0.491617
2 6 0 2.789066 1.236360 0.107774
3 6 0 1.870850 0.210690 -0.168464
4 6 0 2.268769 -1.125546 -0.057890
5 6 0 3.572505 -1.436029 0.321099
6 6 0 4.479313 -0.414056 0.597561
7 1 0 4.794940 1.714657 0.707141
8 1 0 2.466400 2.266824 0.016285
9 1 0 1.561899 -1.916918 -0.271355
10 1 0 3.880210 -2.472137 0.402471
11 1 0 5.493037 -0.657085 0.896044
12 6 0 0.482204 0.566455 -0.572443
13 8 0 0.069781 1.661304 -0.784188
14 6 0 -1.039914 -1.089586 -0.638657
15 1 0 -0.781661 -1.385193 0.374380
16 1 0 -0.519918 -1.615479 -1.432058
17 6 0 -2.256859 -0.518038 -0.888184
18 1 0 -2.567847 -0.382780 -1.922126
19 6 0 -3.143208 0.082575 0.158564
20 1 0 -2.757473 -0.161255 1.155699
21 1 0 -3.104154 1.179768 0.075463
22 6 0 -4.614143 -0.359587 0.050866
23 1 0 -4.668409 -1.449190 0.152792
24 1 0 -4.983605 -0.127780 -0.955049
25 6 0 -5.516187 0.304859 1.094361
26 1 0 -5.187798 0.066348 2.111033
27 1 0 -6.553044 -0.028092 0.994427
28 1 0 -5.504906 1.394508 0.991134
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- Benzoyl Radical + Allyl Methyl Ether
Benzoyl Radical:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 1.277877 1.329961 0.000005
2 6 0 -0.090248 1.090395 0.000033
3 6 0 -0.563848 -0.231562 0.000033
4 6 0 0.336622 -1.301554 0.000004
5 6 0 1.706724 -1.055246 -0.000023
6 6 0 2.174943 0.258189 -0.000024
7 1 0 1.650213 2.348154 0.000014
8 1 0 -0.801425 1.908079 0.000044
9 1 0 -0.048635 -2.314648 0.000023
10 1 0 2.407270 -1.882054 -0.000052
11 1 0 3.242132 0.450048 -0.000046
12 6 0 -2.016965 -0.511098 0.000086
13 8 0 -2.925023 0.251989 -0.000084
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Allyl Methyl Ether:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 -2.436616 0.191890 -0.249134
2 1 0 -2.453332 1.232704 -0.558686
3 1 0 -3.369960 -0.354386 -0.323738
4 6 0 -1.326453 -0.384270 0.202537
5 1 0 -1.330736 -1.431605 0.494402
6 6 0 -0.016235 0.320329 0.371114
7 1 0 -0.068397 1.338840 -0.041695
8 1 0 0.225012 0.408708 1.444096
9 8 0 1.001236 -0.431058 -0.277679
10 6 0 2.290945 0.119914 -0.095769
11 1 0 2.994441 -0.528453 -0.618507
12 1 0 2.359395 1.133644 -0.515462
13 1 0 2.563845 0.161832 0.968536
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Product:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 3.611054 0.659963 0.850819
2 6 0 2.302399 1.049377 0.593652
3 6 0 1.434238 0.207175 -0.115826
4 6 0 1.905949 -1.034888 -0.560884
5 6 0 3.217645 -1.425823 -0.300850
6 6 0 4.071677 -0.579893 0.404046
7 1 0 4.274022 1.319615 1.399312
8 1 0 1.926231 2.006290 0.934020
9 1 0 1.255356 -1.706297 -1.107003
10 1 0 3.571654 -2.390068 -0.647463
11 1 0 5.092516 -0.885182 0.605378
12 6 0 0.030334 0.683714 -0.362957
13 8 0 -0.351112 1.745466 0.088938
14 6 0 -0.905758 -0.209319 -1.199080
15 1 0 -0.985106 -1.170306 -0.677694
16 1 0 -0.412368 -0.408286 -2.156904
17 6 0 -2.262124 0.364453 -1.416414
18 1 0 -2.427827 1.027282 -2.258148
19 6 0 -3.286169 0.370380 -0.339631
20 1 0 -3.129151 1.244149 0.321826
21 1 0 -4.295786 0.469686 -0.769718
22 8 0 -3.194701 -0.821141 0.433206
23 6 0 -4.060220 -0.819375 1.551248
24 1 0 -3.910588 -1.763071 2.076670
25 1 0 -3.833208 0.011914 2.232948
26 1 0 -5.113393 -0.744911 1.244888
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TS:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 3.737828 0.820568 0.651235
2 6 0 2.466881 1.209616 0.247866
3 6 0 1.549736 0.248648 -0.207131
4 6 0 1.921307 -1.098713 -0.253006
5 6 0 3.196477 -1.484745 0.152862
6 6 0 4.103208 -0.527062 0.604196
7 1 0 4.446152 1.562673 1.002452
8 1 0 2.164812 2.249938 0.276444
9 1 0 1.214635 -1.839398 -0.603859
10 1 0 3.482254 -2.529678 0.117657
11 1 0 5.095739 -0.828761 0.919944
12 6 0 0.196282 0.685577 -0.646433
13 8 0 -0.218138 1.800086 -0.652300
14 6 0 -1.293897 -0.912682 -1.212125
15 1 0 -1.148380 -1.402502 -0.256793
16 1 0 -0.702149 -1.275109 -2.045054
17 6 0 -2.473900 -0.273720 -1.458588
18 1 0 -2.700069 0.087267 -2.457787
19 6 0 -3.439329 0.146160 -0.399668
20 1 0 -3.374925 1.241007 -0.258159
21 1 0 -4.473012 -0.067153 -0.722812
22 8 0 -3.166505 -0.508843 0.825691
23 6 0 -4.007048 -0.080465 1.877706
24 1 0 -3.719809 -0.639684 2.768673
25 1 0 -3.888456 0.994178 2.075105
26 1 0 -5.064915 -0.281819 1.655580
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- Benzoyl Radical + Methyl Acrylate
Benzoyl Radical:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 1.277877 1.329961 0.000005
2 6 0 -0.090248 1.090395 0.000033
3 6 0 -0.563848 -0.231562 0.000033
4 6 0 0.336622 -1.301554 0.000004
5 6 0 1.706724 -1.055246 -0.000023
6 6 0 2.174943 0.258189 -0.000024
7 1 0 1.650213 2.348154 0.000014
8 1 0 -0.801425 1.908079 0.000044
9 1 0 -0.048635 -2.314648 0.000023
10 1 0 2.407270 -1.882054 -0.000052
11 1 0 3.242132 0.450048 -0.000046
12 6 0 -2.016965 -0.511098 0.000086
13 8 0 -2.925023 0.251989 -0.000084
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Methyl Acrylate:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 2.158119 -0.765908 0.000253
2 1 0 2.719974 -1.692572 0.000071
3 1 0 2.709425 0.167526 0.000884
4 6 0 0.825376 -0.763891 -0.000376
5 1 0 0.280355 -1.699034 -0.001031
6 6 0 0.077891 0.530326 -0.000129
7 8 0 0.619345 1.606281 -0.000002
8 8 0 -1.281182 0.489839 -0.000074
9 6 0 -2.016067 -0.739995 0.000218
10 1 0 -1.811688 -1.330765 -0.896350
11 1 0 -1.811079 -1.330705 0.896684
12 1 0 -3.064205 -0.446600 0.000557
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Product:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 -0.636211 0.394301 0.000728
2 1 0 -0.496797 1.059619 0.864286
3 1 0 -0.496775 1.060952 -0.861761
4 6 0 -2.011889 -0.160871 0.000296
5 1 0 -2.122595 -1.235991 0.000561
6 6 0 -3.143023 0.748648 -0.000424
7 8 0 -3.004456 1.959211 -0.000482
8 8 0 -4.409012 0.245646 -0.000349
9 6 0 -4.648607 -1.165519 0.000113
10 1 0 -4.239697 -1.641877 -0.895080
11 1 0 -4.239790 -1.641282 0.895665
12 1 0 -5.731533 -1.274669 0.000093
13 6 0 4.224649 -0.856570 -0.000420
14 6 0 2.882774 -1.214921 -0.000288
15 6 0 1.883334 -0.230677 0.000065
16 6 0 2.257185 1.120592 0.000283
17 6 0 3.603106 1.478226 0.000152
18 6 0 4.587436 0.491725 -0.000199
19 1 0 4.989801 -1.624455 -0.000691
20 1 0 2.581793 -2.255233 -0.000452
21 1 0 1.507349 1.902004 0.000555
22 1 0 3.882328 2.525514 0.000320
23 1 0 5.634872 0.771993 -0.000303
24 6 0 0.454067 -0.675450 0.000225
25 8 0 0.165233 -1.857792 0.000033
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TS:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 -3.996278 0.878772 0.726123
2 6 0 -2.704584 1.243968 0.370485
3 6 0 -1.867471 0.312346 -0.265926
4 6 0 -2.334760 -0.976665 -0.542361
5 6 0 -3.635110 -1.331111 -0.195790
6 6 0 -4.462173 -0.406831 0.440962
7 1 0 -4.642554 1.592759 1.223685
8 1 0 -2.327117 2.237601 0.580015
9 1 0 -1.686037 -1.692888 -1.029784
10 1 0 -4.000668 -2.327389 -0.414747
11 1 0 -5.471582 -0.688220 0.719135
12 6 0 -0.493952 0.716456 -0.629200
13 8 0 -0.008588 1.793661 -0.643966
14 6 0 1.047148 -1.029569 -1.019422
15 1 0 0.685231 -1.138423 -2.034658
16 1 0 0.566649 -1.609523 -0.241148
17 6 0 2.274394 -0.493274 -0.781300
18 1 0 2.817424 -0.012252 -1.583074
19 6 0 2.813761 -0.488528 0.590798
20 8 0 2.214380 -0.931165 1.545233
21 8 0 4.054493 0.038182 0.805985
22 6 0 4.830244 0.603211 -0.254440
23 1 0 5.057825 -0.136921 -1.026593
24 1 0 4.331529 1.468152 -0.700228
25 1 0 5.759705 0.929023 0.209806
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