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

Journal of the Brazilian Chemical Society

Instituto Militar de Engenharia, Rio de Janeiro¹  Silva, Rodrigo R. da¹  Figueroa-Villar, J. Daniel¹  Ramalho, Teodorico C.¹  Universidade do Estado do Rio de Janeiro, Rio de Janeiro, Brazil¹  Santos, Joana M.¹  Universidade Federal de Lavras, Lavras, Brazil¹ 

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

DOI  :  10.1590/S0103-50532006000200002

学科分类：化学（综合）

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】

Unknown