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