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 6

NBO profile of L1.


S. no.	Donor	Acceptor	Stabilization

01
	LP (2) O11/E_D (i): 1.86916e	π∗C4- C5/E_D (j): 0.40876e	E(2) kJ mol⁻¹ : 35.62
	OE (): -0.32938 a.u	OE (): 0.01441 a.u	E(j)-E(i): 0.34 a.u
	%E_D P: -/NLMOD: 1.18D	%E_D P: 43.15_C4-56.85_C5	F(i,j): 0.099 a.u

02
	LP (1) N 18/E_D (i): 1.68286e	π∗C13-O 20/E_D (j): 0.20748e	E(2) kJ mol⁻¹ : 34.32
	OE (): -0.31154 a.u	OE (): 0.01337 a.u	E(j)-E(i): 0.32 a.u
	%E_D P: -/NLMOD: 1.63D	%E_D P: 68.17_C13-31.83_O20	F(i,j): 0.094 a.u

03
	LP (2) O 20/E_D (i): 1.84296e	σ∗C13- N 18/E_D (j): 0.10575e	E(2) kJ mol⁻¹ : 31.99
	OE (): −0.28193 a.u	OE (): 0.32151 a.u	E(j)-E(i): 0.60 a.u
	%E_D P: -/NLMOD: 1.31D	%E_D P: 63.64_C13-36.36_N18	F(i,j): 0.124 a.u

04
	LP (1) N 18/E_D (i): 1.68286e	π∗C14- N 21/E_D (j): 0.24930e	E(2) kJ mol⁻¹: 31.35
	OE (): −0.31154 a.u	OE (): −0.01791 a.u	E(j)-E(i): 0.29 a.u
	%E_D P: -/NLMOD: 1.63D	%E_D P: 60.08_C14-39.92_N21	F(i,j): 0.086 a.u

05		4
	LP (2) S 19/E_D (i): 1.84334e	π∗C14- N 21/E_D (j): 0.24930e	E(2) kJ mol⁻¹ : 26.18
	OE (): −0.27665 a.u	OE (): −0.01791 a.u	E(j)-E(i): 0.26 a.u
	%E_D P: -/NLMOD: 1.33D	%E_D P: 60.08_C14-39.92_N21	F(i,j): 0.073 a.u