Journal of Chemistry

Research Article

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

Table 7

NBO profile of ZnL1.


S. no.	Donor	Acceptor	Stabilization

01
	LP (1) C5/E_D (i): 0.9890e	π∗O2-C3/E_D (j): 0.5776e	E(2) kJ mol⁻¹ : 201.42
	OE (): −0.1148 a.u	OE (): −0.0255 a.u	E(j)-E(i): 0.09 a.u
	%E_D P: -/NLMOD: 0.00D	%E_D P: 21.94_O2-78.06_C3	F(i,j): 0.120 a.u

02
	LP(1) C47/E_D (i): 0.9916e	π∗O44-C45/E_D (j): 0.5326e	E(2) kJ mol⁻¹ : 179.82
	OE (): −0.1142 a.u	OE (): −0.0184 a.u	E(j)-E(i): 0.10 a.u
	%E_D P: -/NLMOD: 0.00D	%E_D P: 23.27_O44-76.73_C45	F(i,j): 0.117 a.u

03
	LP (1) C5/E_D (i): 0.9890e	π∗C8-C9/E_D (j): 0.26324e	E(2) kJ mol⁻¹ : 101.35
	OE (): −0.1148 a.u	OE (): 0.0243 a.u	E(j)-E(i): 0.14 a.u
	%E_D P: -/NLMOD: 0.00D	%E_D P: 50.87_C8-49.13_C9	F(i,j): 0.106 a.u

04
	LP(1) C47/E_D (i): 0.9916e	π∗C50-C51/E_D (j): 0.2728e	E(2) kJ mol⁻¹:101.10
	OE (): −0.1142 a.u	OE (): 0.0245a.u	E(j)-E(i): 0.14 a.u
	%E_D P: -/NLMOD: 0.00D	%E_D P: 49.84_C50-50.16_C51	F(i,j): 0.106 a.u

05
	LP(1)C37/E_D (i): 0.9858e	π∗C32-C34/E_D (j): 0.3123e	E(2) kJ mol⁻¹ : 96.16
	OE (): −0.1090a.u	OE (): 0.0378 a.u	E(j)-E(i): 0.15 a.u
	%E_D P: -/NLMOD: 19.44D	%E_D P: 46.79_C32-53.21_C34	F(i,j): 0.106 a.u