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

Table 8

NBO profile of CdL1.

S. No	Donor	Acceptor	Stabilization
01
	LP(1)C9/ED (i): 0.9988e	π∗ C4-C6/ED (j): 0.3416e	E(2) kJ mol^−1 : 104.04
	OE (): −0.1181 a.u	OE (): 0.0166 a.u	E(j)-E(i): 0.13 a.u
	%ED P: -/NLMOD: 0.00D	%ED P: 46.29C4- 53.71C6	F(i,j): 0.106 a.u
02
	LP(1)C37/ED (i): 0.9780e	π∗C32-C34/ED (j): 0.3103e	E(2) kJ mol^−1 : 96.58
	OE (): −0.1138 a.u	OE (): 0.0332 a.u	E(j)-E(i): 0.15 a.u
	%ED P: -/NLMOD: 28.94D	%ED P: 47.06C32- 52.94C34	F(i,j): 0.106 a.u
03
	LP(1)C51/ED (i): 0.9811e	π∗C46-C48/ED (j): 0.3047e	E(2) kJ mol^−1 : 95.58
	OE (): −0.1159 a.u	OE (): 0.0278 a.u	E(j)-E(i): 0.14 a.u
	%ED P: -/NLMOD: 26.71D	%ED P: 46.24C46-53.76C48	F(i,j): 0.105 a.u
04
	LP(1)C51/ED (i): 0.9811e	π∗C47-C50/ED (j): 0.2860e	E(2) kJ mol^−1 : 91.93
	OE (): −0.1159 a.u	OE (): 0.0315 a.u	E(j)-E(i): 0.15 a.u
	%ED P: -/NLMOD: 26.71D	%ED P: 49.03C47-50.97C50	F(i,j): 0.104 a.u
05
	LP(1)C9/ED (i): 0.9988e	π∗C5-C8/ED (j): 0.2866e	E(2) kJ mol^−1 : 91.76
	OE (): −0.1181 a.u	OE (): 0.0312 a.u	E(j)-E(i): 0.15 a.u
	%ED P: -/NLMOD: 0.00D	%ED P: 49.31C5-50.69C8	F(i,j): 0.105 a.u