Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies

Table 6

Energy parameters (eV) using the DFT/B3LYP method of optimized structures.

Compound	EH	EL	(EH − EL)	EL − EH	x	µ	η	S (eV^-1)	ω	ϭ
L^1	−0.17417	−0.07574	−0.0984	0.09843	0.124955	−0.12496	0.049215	0.024608	0.158628	20.31900843
L^1+ VO(II)	−0.20433	−0.19545	−0.0089	0.00888	0.19989	−0.19989	0.00444	0.00222	4.499551	225.2252252
L^2	−0.17142	−0.07426	−0.0972	0.09716	0.12284	−0.12284	0.04858	0.02429	0.155307	20.58460272
L^2 + VO(II)	−0.20163	−0.19237	−0.0093	0.00926	0.197	−0.197	0.00463	0.002315	4.191037	215.9827214
L^3	−0.21252	−0.05654	−0.156	0.15598	0.13453	−0.13453	0.07799	0.038995	0.11603	12.82215669
L^3 + VO(II)	−0.21881	−0.21008	−0.0087	0.00873	0.214445	−0.21445	0.004365	0.002183	5.267658	229.0950745
L^4	−0.25291	−0.05654	−0.1964	0.19637	0.154725	−0.15473	0.098185	0.049093	0.121912	10.18485512
L^4 + VO(II)	−0.20433	−0.19545	−0.0089	0.00888	0.19989	−0.19989	0.00444	0.00222	4.499551	225.2252252
L^5	−0.17808	−0.0842	−0.0939	0.09388	0.13114	−0.13114	0.04694	0.02347	0.183188	21.30379207
L^5 + VO(II)	−0.19719	−0.16607	−0.0311	0.03112	0.18163	−0.18163	0.01556	0.00778	1.060073	64.26735219