Letícia S. Braga, Daniel H. S. Leal, Kamil Kuca* and Teodorico C. Ramalho* Pages 314 - 331 ( 18 )
Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) for chemical reactions. It should be kept in mind, however, that there are limitations of this theory and new perspectives about the chemical reactivity have recently been arisen based on composition and location of other frontier molecular orbitals. In this review, we have reported the development and the most recent applications of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) concept, which describes the breaking and formation of new chemical bonds and can in turn, provide important clues that modulate chemical reactivity of atoms and molecules.
FMO, FERMO, HOMO-LUMO, theoretical calculations, reactivity, molecular orbital.
Department of Chemistry, Federal University of Lavras, Lavras, Institute of Physics and Chemistry, Federal University of Itajuba, Itajuba, Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove