Research Article
Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods
Table 6
Bond angles of complex [Cu2(Sae)2] in degrees.
| | X-ray | MM+ | PM3 | DFT |
| | S(1)–O(2)–Cu(1) | 120.58 | 126.49 | 126.13 | 122.23 | | O(1)a–Cu(1)–O(1) | 78.09 | 87.83 | 87.83 | 81.83 | | O(1)a–Cu(1)–N(1) | 172.15 | 97.99 | 125.69 | 123.09 | | O(1)–Cu(1)–N(1) | 94.31 | 97.99 | 97.99 | 98.96 | | O1)a–Cu(1)–O(2) | 95.32 | 93.92 | 93.92 | 93.90 | | O(1)–Cu(1)–O(2) | 152.72 | 164.24 | 164.24 | 164.04 |
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