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*.