Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Table 2

The experimental and optimized bond lengths (Å) and angles (°) for NiL₂.

Bond lengths				Bond angles
	Exp.	DFT	Deviation (%)		Exp.	DFT	Deviation (%)
Ni1-S2	2.175(11)	2.253	3.61	S1-Ni1-N1	86.70(10)	85.50	1.38
Ni1-N4	1.888(3)	1.946	3.07	S2-Ni1-N1	96.57(10)	96.00	0.59
Ni1-S1	2.159(12)	2.253	4.36	Ni1-S1-C9	95.78(14)	93.55	2.33
Ni1-N1	1.892(3)	1.946	2.85	S1-C9-N2	123.50(3)	124.7	0.97
S2-C18	1.722(4)	1.745	1.33	N1-N2-C9	112.70(3)	113.7	0.89
N4-N5	1.371(4)	1.366	0.36	Ni1-N1-N2	120.90(2)	120.6	0.25
N5-C18	1.301(6)	1.311	0.76	S1-Ni1-N4	94.56(10)	96.00	1.52
N6-C18	1.333(5)	1.359	1.95	S2-Ni1-N4	84.96(9)	85.50	0.64
S1-C9	1.717(4)	1.745	1.63	Ni1-S2-C18	95.14(13)	93.55	1.67
N1-N2	1.380(4)	1.366	1.01	S2-C18-N5	121.9(3)	124.7	2.30
N2-C9	1.303(6)	1.311	0.61	N4-N5-C18	112.9(3)	113.7	0.71
N3-C9	1.336(5)	1.359	1.72	Ni1-N4- N5	120.1(2)	120.6	0.42