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Table 8 Molecular parameters of the Co(II) and Ni(II) complexes

From: Spectral, thermal, molecular modeling and biological studies on mono- and binuclear complexes derived from oxalo bis(2,3-butanedionehydrazone)

Parameter [Co(OBH)2Cl]Cl·½EtOH [Ni2(OBH)Cl4]·H2O·EtOH
Total energy (kcal/mol) −174051.6072885 −151380.5229794
Total energy (a.u.) −277.368857336 −241.240189251
Binding energy (kcal/mol) −6649.8942255 −3610.0626914
Isolated atomic energy (kcal/mol) −167401.7130630 −147770.4602880
Electronic energy (kcal/mol) −1559859.4974432 −935598.9682580
Core–core interaction (kcal/mol) 1385807.8901548 784218.4452785
Heat of formation (kcal/mol) −261.3762255 −159.9386914
Gradient (kcal/mol/Å) 53.4569309 42.0607388
Dipole (Debyes) 4.949 0.413