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Philicity indices within the spin-polarized density-functional theory framework

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2006-01-28
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Chamorro, Eduardo
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Philicity indices within the spin-polarized density-functional theory framework
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Author
  • Chamorro, Eduardo;
  • López, Patricia;
  • De Proft, Frank;
  • Geerlings, P.;
Abstract
The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, omega(N)equivalent to(mu(N))(2)/(2 eta(NN)), are introduced in order to define the capability of a system to acquire or donate electrons in a process at constant spin number. The spin-philicity/spin-donicity indices, omega(+/-)(S)equivalent to(mu(+/-)(S))(2)/(2 eta(SS)), are examined and rationalized here as the philicity of a given system to change its spin-polarization state, as being defined through the spin potential mu(S) and spin hardness eta(SS) for a process at constant number of electrons. The local extension of these indices has been also outlined and numerical results have been discussed on the analysis of the electrophilic nature of some simple carbene systems both in the singlet and triplet states.
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URI: https://repositorio.uchile.cl/handle/2250/118775
ISSN: 0021-9606
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JOURNAL OF CHEMICAL PHYSICS Volume: 124 Issue: 4 Article Number: 044105 Published: JAN 28 2006
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