Synthesis of Imine-Naphthol Tripodal Ligand and Study of Its Coordination Behaviour towards Fe(III), Al(III), and Cr(III) Metal Ions

Table 4

The calculated total energies for the various metal complexes formed in solution and structural parameters of M–L type complex through semiempirical PM6 method.

Species	Fe(III)	Cr(III)	Al(III)	Properties
	E (eV)	E (eV)	E (eV)		Fe(III)–L	Cr(III)–L	Al(III)–L
	−420.4531	−2517.6750	−2419.9876	Bond length; (M–N) (A°)	2.133	2.129	2.143
	−1032.6754	−9832.6785	—	Bond length; (M–O) (A°)	2.021	2.042	2.078
	−5832.4516	−5130.5612	—	Bond length; (M–N) (A°)	2.133	2.129	2.143
ML	−9529.8324	−9246.1048	−8348.1312	(kcal/mol)	−167.43	−142.15	−128.93
	−890.4563	−720.6745	−960.3451	Bond angle; <OMN (°)	91.34	91.99	92.01