Table 1.
Selected bond lengths [Å] and angles [°] of 1 and {K[18]crown‐6 ⋅ (THF)2}+1.− from experiment, optimised structures (Calc.), and optimised structure of the S1 state of 1 (S1‐Calc.).
|
Compound |
1 |
1 Calc.[a] |
1 S1‐ Calc.[a] |
{K[18]crown‐6 ⋅ (THF)2}+1.− |
1.− Calc.[a] |
|---|---|---|---|---|---|
|
B1−C1 |
1.553(3) |
1.551 |
1.573 |
1.575(3) |
1.577 |
|
B1−C1a |
1.608(3) |
1.610 |
1.522 |
1.521(3) |
1.528 |
|
B1−C1b |
1.626(2) |
1.605 |
1.601 |
1.616(3) |
1.618 |
|
C1a−C2a |
1.726(2) |
1.708 |
2.171 |
2.311(3) |
2.284 |
|
C1b−C2b |
1.761(2) |
1.758 |
1.694 |
1.732(3) |
1.748 |
|
C2a−C3a |
1.507(2) |
1.503 |
1.483 |
1.477(3) |
1.475 |
|
C2b−C3b |
1.502(2) |
1.499 |
1.504 |
1.504(3) |
1.501 |
|
∠C1−B1−C1a |
118.4(1) |
117.8 |
113.2 |
118.6(2) |
119.1 |
|
∠C1−B1−C1b |
120.2(1) |
119.7 |
119.7 |
118.6(2) |
118.4 |
|
∠C1a−B1−C1b |
121.2(1) |
122.4 |
127.0 |
122.2(2) |
122.5 |
|
Sum ∠C−B1−C |
359.8(3) |
359.9 |
359.9 |
359.7(6) |
360.0 |
|
∠C2a−C1a−B1−C1[b] |
62.4(2) |
65.1 |
73.6 |
94.4(2) |
85.8 |
|
∠C2b−C1b−B1−C1[b] |
−44.0(2) |
−43.3 |
−31.5 |
54.9(3) |
46.0 |
[a] B3LYP/6‐31G*. [b] Angles with respect to the 3‐coordinate borane plane.