期刊
CURRENT ORGANIC CHEMISTRY
卷 24, 期 3, 页码 314-331出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1385272824666200204121044
关键词
FMO; FERMO; HOMO-LUMO; theoretical calculations; reactivity; molecular orbital
资金
- Brazilian agency FAPEMIG [PPM-00831-15]
- Brazilian agency CNPq [310420/2018-0]
- Brazilian agency CAPES [PNPD 2009-02891/09-3]
- University of Hradec Kralove (Faculty of Science, VT2019)
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.
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