Research Article
Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods
Table 4
Bond angles of complex [Cu2(Saes)2(H2O)2] in degrees.
| | [Cu2(Saes)2(H2O)2] | X-ray | MM+ | PM3 | DFT |
| | O(1)–Cu(1)–O(2) | 168.87 | 176.80 | 171.77 | 158.00 | | N(1)–Cu(1)–O(5) | 166.9 | 142.60 | 110.77 | 124.00 | | O(1)–Cu(1)–N(1) | 94.08 | 92.41 | 97.31 | 90.30 | | O(2)–Cu(1)–N(1) | 97.04 | 85.86 | 90.24 | 96.04 | | O(1)–Cu(1)–O(5) | 85.74 | 91.70 | 90.88 | 85.06 | | O(2)–Cu(1)–O(5) | 83.56 | 94.80 | 89.43 | 107.00 | | O(1)–Cu(1)–O(3) | 87.32 | 89.00 | 84.28 | 85.00 | | O(2)–Cu(1)–O(3A | 89.54 | 89.10 | 87.49 | 91.00 | | N(1)–Cu(1)–O(3)A | 103.30 | 158.2 | 156.41 | 163.01 | | O(5)–Cu(1)–O(3)A | 89.70 | 88.3 | 92.68 | 88.68 |
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