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*.