Table 1: DFT/B3LYP optimized geometrical parametersa.
Compounds5c5d5e5a5b
1-2 1.385 1.383 1.387 1.386 1.386
1-8a 1.349 1.351 1.350 1.350 1.350
2-b 1.200 1.201 1.200 1.200 1.201
2-3 1.462 1.461 1.461 1.461 1.461
3-4 1.358 1.357 1.357 1.357 1.357
1.509 1.504 1.504 1.504 1.505
4-5a 1.444 1.444 1.444 1.444 1.444
1.358 1.357 1.358 1.358 1.358
1.366 1.368 1.368 1.368 1.368
1.370 1.371 1.369 1.370 1.370
1.351 1.348 1.353 1.351 1.351
1.522 1.516 1.517 1.516 1.516
1.460 1.460 1.460 1.460 1.460
1.541 1.529 1.526 1.530 1.528
116.7 116.5 116.4 116.5 116.4
117.5 118.3 117.9 118.0 118.0
119.4 120.0 119.9 120.0 120.0
122.5 122.0 122.2 122.1 122.2
122.5 122.4 122.3 122.3 122.3
113.2 111.1 111.0 111.0 110.9
119.8 119.6 119.6 119.5 119.6
122.0 122.0 121.8 121.9 121.9
109.4 109.8 109.6 109.7 109.7
121.2 120.9 120.7 120.7 120.7
123.2 124.3 124.2 124.3 124.2
114.3 122.2 112.8 112.6 112.8
128.5 128.2 128.5 128.4 128.4
114.8 114.8 114.7 114.7 114.7
124.4 123.7 124.2 124.0 124.1
2.9 1.4 1.8 1.1 1.0
4.6 1.3 1.5 1.4 1.5
−176.3 −177.6 −177.0 −177.1 −177.0
−67.6 −71.5 −73.5 −73.2 −73.4
11.4 11.9 12.8 12.8 12.8
−1.5 0.9 −1.0 −1.0 −1.0
−179.0 −179.5 −179.5 −179.4 −179.4
96.8 96.5 95.4 95.0 94.0
179.0 179.5 179.5 179.4 179.4
1.9 1.6 1.7 1.7 1.6
−14.3 −16.4 −19.5 −18.7 19.4
−9.1 −10.0 −10.8 −10.7 −10.9
9.0 3.7 4.5 4.3 4.5
4.5 3.1 3.6 3.5 3.6
61.7 61.2 59.1 59.2 57.5
−64.9 −62.2 −61.2 −64.1 −65.8
aDistances are in Å and angles in degrees. See Figure 1 for labelling of the atoms.