|
Product bond length/Å |
TS bond length/Å |
|
SN |
|
i-freq./cm-1 |
C-C |
C-O |
C-C |
C-O |
1 |
1.54 |
1.42 |
2.074 |
2.07 |
600 |
2 |
1.53 |
1.41 |
2.074 |
2.07 |
603 |
3 |
1.55 |
1.41 |
2.103 |
2.10 |
492 |
4 |
1.57 |
1.41 |
2.113 |
2.11 |
506 |
5 |
1.53 |
1.41 |
2.103 |
2.10 |
524 |
6 |
1.55 |
1.41 |
2.103 |
2.10 |
490 |
7 |
1.57 |
1.41 |
2.103 |
2.10 |
514 |
8 |
1.53 |
1.41 |
2.103 |
2.10 |
526 |
12 |
1.55 |
1.42 |
2.103 |
2.10 |
496 |
13 |
1.58 |
1.42 |
2.158 |
2.16 |
393 |
14 |
1.53 |
1.41 |
2.113 |
2.11 |
486 |
15 |
1.57 |
1.41 |
2.113 |
2.11 |
488 |
17 |
1.60 |
1.42 |
2.112 |
2.11 |
452 |
18 |
1.59 |
1.42 |
2.113 |
2.11 |
442 |
19 |
1.59 |
1.42 |
2.113 |
2.11 |
443 |
20 |
1.59 |
1.42 |
2.113 |
2.11 |
441 |
|
*TS: Transition State, i-freq: Imaginary Frequency |
Table 5: Optimized C-C and C-O bond lengths of the transition states and products
involved in the various reactions*. |