Table 2. Selected Bond Lengths (Å) and Bond Angles (deg) in PBMP.
bond length | XRD | DFT | bond angles | XRD | DFT |
---|---|---|---|---|---|
C4-C5 | 1.3321 (18) | 1.347 | C4-C5-C6 | 121.87 (12) | 120.782 |
C5-C6 | 1.4831 (18) | 1.485 | C5-C6-O1 | 121.00 (12) | 120.483 |
C7-C8 | 1.4999 (18) | 1.506 | O1-C6-C7 | 120.69 (12) | 119.635 |
C7-C9 | 1.3430 (18) | 1.355 | C6-C7-C8 | 116.16 (11) | 115.094 |
C7-C6 | 1.4950 (18) | 1.498 | C8-C7-C9 | 125.69 (12) | 124.919 |
C6-O1 | 1.2269 (15) | 1.233 | C9-C7-C6 | 117.77 (12) | 119.860 |