Research Article
Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods
Table 5
Bond distances of complex [Cu2(Sae)2] unit in Å.
| | X-ray | MM+ | PM3 | DFT |
| Cu(1)–O(1)A | 1.93 | 2.10 | 2.11 | 2.01 | Cu(1)–O(1) | 1.97 | 1.85 | 1.86 | 1.89 | Cu(1)–N(1) | 1.98 | 1.90 | 1.90 | 1.95 | Cu(1)–O(2) | 2.00 | 1.87 | 1.87 | 1.89 | O(1)–Cu(1)A | 1.93 | 2.08 | 2.08 | 2.00 | Cu(1)–O(1)A | 1.93 | 2.10 | 2.11 | 1.98 | C(7)–N(1) | 1.49 | 1.51 | 1.51 | 1.50 | N(1)–C(8) | 1.47 | 1.53 | 1.53 | 1.49 | Cu(1)–Cu(1)A | 3.03 | 2.22 | 2.21 | 2.11 |
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