T/W Isomers of the [14]-annulene system
System
ΔΔG
NICS(0)
Δr (Å)
Lk=
T + W
0.0
-14.9
0.014
0
0.0 + 0.0
15.0
-18.3
0.010
2
1.1 + 0.9
4.2
-18.0
0.018
2
1.4 + 0.6
-
-10.3
0.015
2
1.22, 0.78
7.0
-4.6
0.117
0
0.0 + 0.0
4.0
-15.9
0.012
2
1.2 + 0.8
0.0
-17.1
0.005
2
1.5 + 0.5
NICS(0): Schleyer et al, DOI:
10.1021/ja960582d
© H. S. Rzepa, 2007.