Bioinorganic Chemistry and Applications / 2014 / Article / Tab 4

Research Article

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.

SpeciesFe(III)Cr(III)Al(III)Properties
E (eV)E (eV)E (eV)Fe(III)–LCr(III)–LAl(III)–L

−420.4531−2517.6750−2419.9876Bond length
(M–N) (A°)
2.1332.1292.143
−1032.6754−9832.6785Bond length
(M–O) (A°)
2.0212.0422.078
−5832.4516−5130.5612Bond length
(M–N) (A°)
2.1332.1292.143
ML−9529.8324−9246.1048−8348.1312 (kcal/mol)−167.43−142.15−128.93
−890.4563−720.6745−960.3451Bond angle
<OMN (°)
91.3491.9992.01