Table 3.
B3LYP/6-311 + G(d,p) optimized relevant bond lengths (Å), bond angles (deg) and dihedral angles (deg) for metal-coordinated and hydrated complexes of the zwitterionic L-phenylalanine, L-tryptophan, and L-tyrosine species
| Parameters | (Phe_zwitt···M2+) x (H2O)n | (Trp_ zwitt ···M2+) x (H2O)n | (Tyr_ zwitt ···M2+) x (H2O)n | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ni2+ | Cu2+ | Zn2+ | Ni2+ | Cu2+ | Zn2+ | Ni2+ | Cu2+ | Zn2+ | ||||||||||
| n = 0 | n = 5 | n = 0 | n = 5 | n = 0 | n = 5 | n = 0 | n = 6 | n = 0 | n = 6 | n = 0 | n = 6 | n = 0 | n = 6 | n = 0 | n = 6 | n = 0 | n = 6 | |
| d[C(1)–C(2)] | 1.525 | 1.513 | 1.568 | 1.508 | 1.527 | 1.515 | 1.539 | 1.523 | 1.566 | 1.557 | 1.536 | 1.511 | 1.532 | 1.514 | 1.569 | 1.520 | 1.531 | 1.512 |
| d[C(2)–O(3)] | 1.268 | 1.273 | 1.227 | 1.273 | 1.269 | 1.271 | 1.265 | 1.265 | 1.232 | 1.233 | 1.262 | 1.272 | 1.266 | 1.269 | 1.230 | 1.261 | 1.265 | 1.272 |
| d[C(2)–O(4)] | 1.256 | 1.271 | 1.271 | 1.274 | 1.263 | 1.271 | 1.247 | 1.263 | 1.267 | 1.272 | 1.256 | 1.272 | 1.252 | 1.271 | 1.267 | 1.268 | 1.259 | 1.272 |
| d[C(1)–N(6)] | 1.524 | 1.495 | 1.520 | 1.495 | 1.520 | 1.495 | 1.529 | 1.497 | 1.520 | 1.500 | 1.521 | 1.493 | 1.526 | 1.496 | 1.520 | 1.497 | 1.522 | 1.495 |
| d[O(4)···M(5)] | 2.063 | 2.024 | 1.921 | 1.963 | 2.082 | 2.015 | 2.056 | 2.083 | 1.924 | 1.884 | 2.083 | 2.021 | 2.080 | 2.049 | 1.926 | 2.018 | 2.062 | 2.016 |
| d[O(3)···M(5)] | 2.016 | 1.996 | 3.023 | 2.006 | 2.027 | 2.067 | 2.116 | 2.034 | 3.018 | 3.136 | 2.152 | 2.054 | 2.036 | 2.002 | 3.038 | 2.132 | 2.120 | 2.061 |
| Θ[C(1)–C(2)–O(3)] | 119.3 | 122.8 | 116.5 | 123.8 | 120.2 | 122.3 | 117.8 | 121.1 | 116.2 | 119.1 | 118.9 | 122.1 | 118.7 | 122.4 | 116.0 | 121.9 | 119.5 | 122.2 |
| Θ[C(2)–C(1)–N(6)] | 107.1 | 111.0 | 103.8 | 111.1 | 109.3 | 111.1 | 105.6 | 109.6 | 103.6 | 109.1 | 108.2 | 111.2 | 106.6 | 110.6 | 103.5 | 110.1 | 108.6 | 111.1 |
| Θ[C(1)–O(4)···M(5)] | 85.8 | 87.9 | 117.3 | 89.9 | 86.0 | 89.1 | 88.2 | 86.5 | 117.1 | 123.3 | 89.1 | 88.7 | 85.7 | 87.2 | 117.7 | 90.7 | 88.8 | 88.9 |
| Θ[C(2)–O(3)···M(5)] | 88.1 | 89.2 | 65.3 | 88.1 | 88.6 | 86.8 | 85.1 | 88.8 | 65.4 | 62.6 | 85.9 | 87.2 | 88.0 | 89.2 | 65.0 | 85.8 | 86.0 | 86.9 |
| Θ[O(3)···M(5)···O(4)] | 65.1 | 65.5 | 48.2 | 66.1 | 64.7 | 64.9 | 63.8 | 64.3 | 38.3 | 45.5 | 62.7 | 65.1 | 64.6 | 65.2 | 47.9 | 63.9 | 63.6 | 65.1 |
| Φ[O(3)–C(2)–C(1)–N(6)] | -12.1 | -17.2 | 7.9 | -17.9 | -9.1 | -16.1 | -2.5 | -4.1 | 2.4 | -8.6 | -10.8 | -13.3 | -9.4 | -20.5 | 4.9 | -10.9 | -5.2 | -17.3 |
| Φ[C(1)–C(2)–O(4)···M(5)] | 179.9 | -177.9 | -177.0 | 177.8 | -177.9 | -178.2 | -179.1 | -179.2 | -175.1 | -178.1 | 177.4 | 177.3 | -179.8 | -178.6 | 177.9 | 179.8 | 178.5 | 177.7 |
| Φ[C(1)–C(2)–O(3)···M(5)] | -179.8 | 178.1 | 176.6 | -177.7 | 177.9 | 178.2 | 179.1 | 179.3 | 176.6 | 179.1 | -177.5 | -177.2 | 179.8 | 178.7 | -177.3 | -179.2 | -178.5 | -177.6 |