Research Article
Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods
Table 3
Bond distances of complex [Cu2(Saes)2(H2O)2] unit in Å.
| | X-ray | MM+ | PM3 | DFT |
| | Cu(1)–N(1) | 1.96 | 1.92 | 1.92 | 1.91 | | Cu(1)–O(5) | 1.98 | 1.98 | 1.98 | 2.18 | | Cu(1)–O(3)A | 2.41 | 1.91 | 1.91 | 1.59 | | C(7)–N(1) | 1.28 | 1.31 | 1.27 | 1.30 | | N(1)–C(8) | 1.47 | 1.48 | 1.32 | 1.49 | | O(3)–Cu(1)A | 2.41 | 1.92 | 1.96 | 1.92 | |
Cu(1)–Cu(1)A | 5.33 | 4.42 | 3.5 | 3.12 |
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