Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn²⁺ and Cd²⁺ Metal Complexes

Table 2

Optimized geometrical parameters and bond order of L1.

Bond length (Ǻ)		Fuzzy	Laplacian	Bond angle (°)		Dihedral angle (°)
C1-C2	1.399	1.444	1.538	C1-C6-C5	120.81	C5-C4-N18-C14	−56.72
C1-C6	1.392	1.481	1.566	C5-O11-H12	107.28	C4-C5-C6-C1	−0.85
C2-C3	1.392	1.472	1.557	C15-C13-N18	112.16	O11-C5-C6-C1	−179.69
C3-C4	1.400	1.366	1.505	C15-C13-O20	122.65	N18-C13-C15-S19	0.15
C4-C5	1.409	1.303	1.494	N18-C13-O20	125.19	O20-C13-C15-S19	179.60
C4-N18	1.446	1.063	0.688	N18-C14-S19	111.59	C15-C13-N18-C4	175.17
C5-C6	1.401	1.352	1.549	N18-C14-N21	121.83	C15-C13-N18-C14	−2.87
C5-O11	1.362	1.350	0.535	S19-C14-N21	126.56	O20-C13-N18-C4	−4.27
O11-H12	0.987	0.712	0.432	C13-C15-S19	107.62	O20-C13-N18-C14	177.69
C13-C15	1.524	0.995	1.023	C4-N18-C13	120.42	S19-C14-N18-C4	−173.67
C13-N18	1.401	1.194	0.924	C4-N18-C14	123.21	S19-C14-N18-C13	4.31
C13-O20	1.212	2.003	1.216	C13-N18-C14	116.34	N21-C14-N18-C4	7.94
C14-N18	1.398	1.171	0.940	C14-S19-C15	92.14	N21-C14-N18-C13	−174.08
C14-S19	1.787	1.176	0.825	C14-N21-H22	112.83	N18-C14-S19-C15	−3.44
C14-N21	1.278	1.828	1.646	Dihedral angle (°)		N21-C14-S19-C15	174.85
C15-S19	1.826	1.176	0.633	C6-C1-C2-C3	1.36	N18-C14-N21-H22	−179.83
N21-H22	1.019	0.852	0.698	C2-C1-C6-C5	−1.00	S19-C14-N21-H22	2.03
Bond angle (°)				C1-C2-C3-C4	0.14	C13-C15-S19-C14	1.82
C2-C1-C6	120.20			C2-C3-C4-C5	−2.01
C1-C2-C3	119.51			C2-C3-C4-N18	175.10
C2-C3-C4	120.57			C3-C4-C5-C6	2.34
C3-C4-C5	120.05			C3-C4-C5-O11	−178.88
C3-C4-N18	118.16			N18-C4-C5-C6	−174.65
C5-C4-N18	121.73			N18-C4-C5-O11	4.13
C4-C5-C6	118.82			C3-C4-N18-C13	−51.67
C4-C5-O11	122.94			C3-C4-N18-C14	126.23
C6-C5-O11	118.24			C5-C4-N18-C13	125.38