A Novel Zn^II Complex Bearing Two Monodentate (4-Methoxyphenyl)[(1E, 2E)-3-phenylprop-2-en-1-ilidene] Schiff Bases: Crystal Structure and DFT Study

Table 4

Selected dihedral angles (experimental and calculated) for the [ZnCl₂(BS-4-OCH₃)₂] complex.

Dihedral angle	X-ray (°)	B3LYP/6-31G++ (°)
N1-C1-C2-C3	174.4(5)	177.85
N2-C17-C18-C19	−169.4(5)	177.08
H1-C1-C2-C3	−5.5	−2.82
H17-C17-C18-C19	10.8	−3.64
C17-N2-Zn1-N1	−60.26	−66.95
C26-N2-Zn1-N1	120.9(3)	108.06
C10-N1-Zn1-N2	118.0(4)	108.41
C1-N1-Zn1-N2	−60.4(4)	−66.20
Cl1-Zn1-N1-C1	−179.9(3)	−178.86
Cl1-Zn1-N1-C10	3.5(4)	−4.25
Cl1-Zn1-N2-C17	63.3(4)	48.61
Cl1-Zn1-N2-C26	−115.4(3)	−136.39
Cl2-Zn1-N1-C1	61.0(4)	49.80
Cl2-Zn1-N1-C10	−120.6(3)	−135.59
Cl2-Zn1-N2-C17	−173.2(3)	−179.58
Cl2-Zn1-N2-C26	8.1(3)	−4.48
C10-N1-C1-C2	−177.2(4)	−177.34
C26-N2-C17-C18	−179.9(4)	−177.64
R^2 = 0.567535