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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory

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2007
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Guerra, Doris
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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory
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Author
  • Guerra, Doris;
  • Andrés, Juan;
  • Chamorro, Eduardo;
  • Pérez López, Patricia;
Abstract
Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, (pYPhXC, Y = -NO2 , -CN, -CHO, -F, -H, -CH3 , -OH, -OCH3 , -NH2 ; X = -F, -Cl, -Br). The local reactivity may be traced out by the simple condensed-to-atoms model for the SP-DFT Fukui functions, namely f(NS,k)(+) and f(SS,k)(+). For the addition of some singlet phenylhalocarbenes on tetramethylethylene a linear correlation among the global (omega(N)) and local electrophilicity index (omega(N,C)), and the observed rate constants were found. This result supports a mechanistic model where the carbene adds to the olefin in a single step that is controlled by the carbene electrophilicity. These results emphasize the usefulness of general SP-DFT philicities in the rationalization of chemical reactivity at initial stages of reactions that could involve both charge transfer and spin polarization processes.
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URI: https://repositorio.uchile.cl/handle/2250/118685
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THEORETICAL CHEMISTRY ACCOUNTS Vol. 118 AUG 2007 2 325-335
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