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dc.creatorLa Porta, Felipe A.-
dc.creatorRamalho, Teodorico C.-
dc.creatorSantiago, Régis T.-
dc.creatorRocha, Marcus V. J.-
dc.creatorCunha, Elaine F. F. da-
dc.identifier.citationLA PORTA, F. A. et al. Orbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1,3-dipolar cycloadditions. The Journal of Physical Chemistry A, Washington, v. 115, n. 5, p. 824-833, 2011.pt_BR
dc.description.abstractThe FERMO concept emerges as a powerful and innovative implement to investigate the role of molecular orbitals applied to the description of breakage and formation of chemical bonds. In this work, Hartree−Fock (HF) theory and density functional (DFT) calculations were performed for a series of four reactions of 1,3-dipolar cycloadditions and were analyzed by molecular orbital (MO) energies, charge transfer, and molecular dynamics (ADMP) techniques for direct dynamics using the DFT method. The regioselectivity for a series of four 1,3-dipolar cycloaddition reactions was studied here using global and local reactivity indexes. We observed that the HOMO energies are insufficient to describe the behavior of these reactions when there is the presence of heteroatoms. By using the frontier effective-for-reaction molecular orbital (FERMO) concept, the reactions that are driven by HOMO, and those that are not, can be better explained, independent of the calculation method used, because both HF and Kohn−Sham methodologies lead to the same FERMO.pt_BR
dc.publisherAmerican Chemical Societypt_BR
dc.sourceThe Journal of Physical Chemistry Apt_BR
dc.subjectOrbital signaturespt_BR
dc.subjectFrontier effective-for-reaction molecular orbitalpt_BR
dc.subjectAssinaturas orbitaispt_BR
dc.subjectOrbital molecular de fronteira eficaz para a reaçãopt_BR
dc.titleOrbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1,3-dipolar cycloadditionspt_BR
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