Table 1. Selected Centroid Distance [Å] (c1: Centroid of 10 B Atoms Representing One Subcluster of the syn-B18H22 Cage, c2: Centroid of 10 B Atoms of Another Fused Borane Cage), Intracage d(B9···B9′) Bond Distance [Å], and Bond Angle for [1-HS-syn-B18H21] 1 (PM1a and PM1b), [3-HS-syn-B18H21] 3, and [4-HS-syn-B18H21] 4 (PM4a and PM4b) with Comparison Data of syn-B18H22.
| d(c1···c2) |
d(B9···B9′) |
α(B10B5B10′) |
β(B9B6B9′) |
|||||
|---|---|---|---|---|---|---|---|---|
| isomers/PMs | expt. | cal. | expt. | cal. | expt. | cal. | expt. | cal. |
| syn-B18H22 | 3.332 | 3.312 | 6.343 | 6.298 | 126.02 | 127.50 | 125.97 | 127.07 |
| 1-HS-syn-B18H21 (PM1a) | 3.342 | 3.318 | 6.370 | 6.299 | 129.53 | 128.50 | 128.52 | 127.64 |
| 1-HS-syn-B18H21 (PM1b) | 3.334 | 3.318 | 6.348 | 6.299 | 127.85 | 128.50 | 126.78 | 127.64 |
| 3-HS-syn-B18H21 | 3.452 | 3.314 | 6.383 | 6.301 | 130.18 | 127.73 | 128.96 | 127.18 |
| 4-HS-syn-B18H21 (PM4a) | 3.330 | 3.314 | 6.345 | 6.300 | 128.44 | 127.40 | 128.20 | 127.14 |
| 4-HS-syn-B18H21 (PM4b) | 3.330 | 3.314 | 6.356 | 6.300 | 127.94 | 127.40 | 127.57 | 127.14 |