Table 1 Energies (kcal mol-1 for AM1 and PM3, otherwise Hartree), barriers (kcal mol-1, in parentheses) and transition normal modes (cm-1) for the stationary point structures of 1, 3 and 10

 

 
 AM1
n1
PM3
n1
RHF/3-21G
n1
RHF/6-31G(d)
n1
B3LYP/6-31G(d)
n1
 

1

 
202.0 (73.5)
820 i
191.1 (58.9)
912 i
-382.0529 (62.5)
804 i
-384.2991 (68.4)
868 i
-386.8139 (87.9?)
554 i
 

3

 
140.1 (27.3)
957 i
145.0 (26.5)
954 i
-535.1083 (27.7)
862 i
-538.0934 (37.6)
932 i
-541.7391 (21.4)
558 i
 

10-a

 
179.0 (46.5)
817 i, 776 i
194.6 (55.2)
978 i, 939 i
-687.9852 (67.1)
589 i, 345 i
-691.8323 (74.7)
559 i, 337 i
-696.5341 (46.2)
479 i, 290 i
 

10-b

 
166.6 (34.1)
792 i
179.6 (40.3)
954 i
-688.0241 (42.6)
674 i
-691.8740 (48.5)
734 i
-696.5638 (27.6)
384 i

Footnotes

¶ RHF/6-31G energy for 5 and 7 (6-31G) is -614.8539 and -614.8416. The AM1 energy for 5 and 7 is 114.2 and 118.4 kcal mol-1. Hartree respectively and for the fully fluorinated analogues -2195.8522 and -2195.8412 Hartree respectively.

­ RHF/6-31G energy of 8a and 8b is -614.8470 and -614.8519 Hartree respectively. RHF/6-31G energy for the transition state for formation of one C-C bond from 6 is -614.7703 (n1= 684 i).