Research Article
Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods
Table 2
Bond angles of complex [Cu2(Sams)2(H2O)2] in degrees.
| | X-ray | MM+ | PM3 | DFT |
| | S(1)–O(2) –Cu(1) | 117.70 | 125.33 | 113.23 | 118.40 | | S(1)–O(3)–Cu(1)A | 131.60 | 127.41 | 127.47 | 127.00 | | O(1)–Cu(1)–O(5) | 91.36 | 94.96 | 94.08 | 91.08 | | O(1)–Cu(1)–N(1) | 92.20 | 92.20 | 96.60 | 88.50 | | O(5)–Cu(1)–N(1) | 165.60 | 119.10 | 109.97 | 121.52 | | O(1)–Cu(1)–O(2) | 175.60 | 175.60 | 167.89 | 177.09 | | O(1)–Cu(1)–O(3)A | 96.82 | 85.47 | 86.26 | 93.40 | | O(5)–Cu(1)–O(3)A | 89.12 | 92.10 | 92.72 | 94.76 | | N(1)–Cu(1)–O(3)A | 104.10 | 146.00 | 156.77 | 143.00 |
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