Research Article
Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand
Table 3
Randomly selected geometric parameters (Å, °).
| Geometric parameters |
Experimental (X-ray) | Calculated | 6-31G(d) | LanL2DZ |
| Bond lengths (Å) | | | | Ni1–N1 | 2.110(3) | 1.846 | 1.890 | Ni1–N3 | 2.129(3) | 1.838 | 1.890 | Ni1–N5 | 2.125(3) | 1.894 | 1.990 | N1–C1 | 1.310(4) | 1.337 | 1.354 | N1–C2 | 1.373(4) | 1.397 | 1.415 | N3–C6 | 1.309(4) | 1.335 | 1.353 | N3–C7 | 1.376(4) | 1.397 | 1.415 | N5–C11 | 1.306(4) | 1.326 | 1.338 | N5–C12 | 1.377(4) | 1.389 | 1.405 | N2–C4 | 1.418(4) | 1.396 | 1.405 | N4–C9 | 1.418(4) | 1.395 | 1.405 | N6–C14 | 1.423(4) | 1.400 | 1.414 | C2–C3 | 1.339(5) | 1.361 | 1.377 | C7–C8 | 1.345(5) | 1.360 | 1.377 | C12–C13 | 1.341(4) | 1.363 | 1.380 |
| Bond angles (°) | | | | N1–Ni1–N5 | 91.13(10) | 104.621 | 105.312 | N5–Ni1–N3 | 89.24(10) | 106.220 | 104.813 | N1–C1–N2 | 111.6(3) | 111.588 | 110.940 | N3–C6–N4 | 112.3(3) | 111.626 | 110.952 | N5–C11–N6 | 112.8(3) | 111.733 | 111.051 |
| Torsion angles (°) | | | | C5–C4–N2–C1 | −164.9(4) | 176.492 | −179.256 | C10–C9–N4–C6 | 175.0(4) | 177.695 | −179.428 | C15–C14–N6–C11 | 178.4(4) | 178.830 | 178.982 | Ni1–N1–C1–N2 | 178.07(19) | 171.271 | 169.442 | Ni1–N3–C6–N4 | −179.3(2) | 171.464 | 169.024 | Ni1–N5–C11–N6 | −167.74(19) | −166.789 | −172.417 |
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