Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle

Journal of the Brazilian Chemical Society

Rodrigo R. Da Silva²  Joana M. Santos¹  Teodorico C. Ramalho¹  J. Daniel Figueroa-villar² 

[1] ,Instituto Militar de Engenharia Departamento de Química Rio de Janeiro RJ

关键词: HSAB;    FERMO;    molecular orbitals;    HOMO-LUMO;   

DOI  :  10.1590/S0103-50532006000200002

来源: SciELO

【 摘 要 】

The FERMO concept was successfully applied to the Pearson's Hard and Soft acid-base principle for four ambidentate ligands. Using an intuitive statement based on the HOMO-LUMO approach to the hardness and softness, the FERMO-LUMO gaps correctly describe the soft and hard sites in the studied systems. Moreover, Kohn-Sham and Hartree-Fock MOs lead to same conclusions.

【 授权许可】

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