The role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques

dc.creatorLa Porta, Felipe A.
dc.creatorSantiago, Regis T.
dc.creatorRamalho, Teodorico C.
dc.creatorFreitas, Matheus P.
dc.creatorCunha, Elaine F. F. da
dc.date2018-01-12T12:35:39Z
dc.date2018-01-12T12:35:39Z
dc.date2010-09
dc.date.accessioned2023-09-28T20:03:00Z
dc.date.available2023-09-28T20:03:00Z
dc.identifierLA PORTA, F. A. et al. The role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques. International Journal of Quantum Chemistry, New York, v. 110, n. 11, p. 2015-2023, Sept. 2010.
dc.identifierhttp://onlinelibrary.wiley.com/doi/10.1002/qua.22676/abstract
dc.identifierhttp://repositorio.ufla.br/jspui/handle/1/28363
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9043248
dc.descriptionThe Frontier effective-for-reaction molecular orbital (FERMO) concept emerges as a powerful and innovative implement to investigate the role of molecular orbitals (MOs) applied in the description of breakage and formation of chemical bonds. In this work, theoretical calculations were carried out for conjugated acids of 18 amines and their acid–base behavior was analyzed using MO energies. We observed that highest occupied MO (HOMO) energies are inadequate to describe the acid–base behavior of these compounds. By using the FERMO concept, the reactions that are driven by HOMO, and those that are not, can be better explained, independent of the calculation method used, as independent of the calculation method used, both HF and Kohn–Sham methodologies lead to the same FERMO.
dc.languageen_US
dc.publisherWiley
dc.rightsrestrictAccess
dc.sourceInternational Journal of Quantum Chemistry
dc.subjectFrontier effective-for-reaction molecular orbital
dc.subjectMolecular orbital
dc.subjectOrbital molecular de fronteira eficaz para a reação
dc.titleThe role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques
dc.typeArtigo


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