Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41353
Título : Perspectives on the role of the frontier effective-for-reaction molecular orbital (FERMO) in the study of chemical reactivity: an updated review
Autor: Braga, Letícia S.
Leal, Daniel H. S.
Kuca, Kamil
Ramalho, Teodorico C.
Palavras-chave: Frontier Molecular Orbital (FMO)
Frontier Effective-for-Reaction Molecular Orbital (FERMO)
Highest Occupied Molecular Orbital (HOMO)
Lowest Unoccupied Molecular Orbital (LUMO)
Theoretical calculations
Reactivity
Molecular orbital
Publicador: Bentham Science Publishers
Data da publicação: 2020
Referência: BRAGA, L. S. et al. Perspectives on the role of the frontier effective-for-reaction molecular orbital (FERMO) in the study of chemical reactivity: an updated review. Current Organic Chemistry, [S.l.], v. 24, n. 3, p. 314-331, 2020. DOI:10.2174/1385272824666200204121044.
Abstract: 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.
URI: http://www.eurekaselect.com/179011/article
http://repositorio.ufla.br/jspui/handle/1/41353
Idioma: en_US
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