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- W791805770 abstract "The correlation was investigated between the observed heat of ligation and calculated quantum chemical quantities for octahedral complexes by EHMO(Extended Huckel Molecular Orbital) and ZINDO/1(Zerner's Intermediate Neglected of Differential Overlap)method. The net charge of and ion of octahedral complexes(x=O, 1, …, 6) decreased with substituting for molecules. It has found that a good correlation exists between the observed heat of ligation and the calculated quantum chemical quantities such as net charge of central atom, enthalpy of formation, and total dissociation energy. From this finding, we have obtained the following semiempirical linear equation" @default.
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- W791805770 date "1999-01-01" @default.
- W791805770 modified "2023-09-23" @default.
- W791805770 title "Theoretical Study on Observed Heat of Ligation for Iron(II) and Nickel(II) Octahedral Complexes" @default.
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