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The local response of global descriptors

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Abstract
We consider the problem of defining an appropriate local descriptor corresponding to an arbitrary global descriptor. Although it does not seem easy to rigorously and uniquely define local analogues of derived global descriptors (e.g., the electrophilicity) or the fundamental global descriptors associated with the canonical ensemble (e.g., the hardness), the local response of these global descriptors can be defined unambiguously. We look at the local response of the global electrophilicity and compare it to the conventional, ad hoc, definition of the local electrophilicity. The local response of global nucleofugality and electrofugality is also discussed.
Keywords
Conceptual density functional theory, Electrophilicity, Local reactivity descriptor, Response function, Chemical reactivity indicator, DENSITY-FUNCTIONAL THEORY, CHEMICAL-REACTIVITY, FUKUI FUNCTION, ELECTROPHILICITY INDEX, ELECTRON-DENSITY, DUAL DESCRIPTOR, HARDNESS, ENERGY, ELECTRONEGATIVITY, PARTICLE

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Citation

Please use this url to cite or link to this publication:

Chicago
Heidar-Zadeh, Farnaz, Stijn Fias, Esteban Vöhringer-Martinez, Toon Verstraelen, and Paul W Ayers. 2016. “The Local Response of Global Descriptors.” Theoretical Chemistry Accounts 136 (1).
APA
Heidar-Zadeh, F., Fias, S., Vöhringer-Martinez, E., Verstraelen, T., & Ayers, P. W. (2016). The local response of global descriptors. THEORETICAL CHEMISTRY ACCOUNTS, 136(1).
Vancouver
1.
Heidar-Zadeh F, Fias S, Vöhringer-Martinez E, Verstraelen T, Ayers PW. The local response of global descriptors. THEORETICAL CHEMISTRY ACCOUNTS. 2016;136(1).
MLA
Heidar-Zadeh, Farnaz, Stijn Fias, Esteban Vöhringer-Martinez, et al. “The Local Response of Global Descriptors.” THEORETICAL CHEMISTRY ACCOUNTS 136.1 (2016): n. pag. Print.
@article{8509588,
  abstract     = {We consider the problem of defining an appropriate local descriptor corresponding to an arbitrary global descriptor. Although it does not seem easy to rigorously and uniquely define local analogues of derived global descriptors (e.g., the electrophilicity) or the fundamental global descriptors associated with the canonical ensemble (e.g., the hardness), the local response of these global descriptors can be defined unambiguously. We look at the local response of the global electrophilicity and compare it to the conventional, ad hoc, definition of the local electrophilicity. The local response of global nucleofugality and electrofugality is also discussed.},
  articleno    = {19},
  author       = {Heidar-Zadeh, Farnaz and Fias, Stijn and V{\"o}hringer-Martinez, Esteban and Verstraelen, Toon and Ayers, Paul W},
  issn         = {1432-881X},
  journal      = {THEORETICAL CHEMISTRY ACCOUNTS},
  keyword      = {Conceptual density functional theory,Electrophilicity,Local reactivity descriptor,Response function,Chemical reactivity indicator,DENSITY-FUNCTIONAL THEORY,CHEMICAL-REACTIVITY,FUKUI FUNCTION,ELECTROPHILICITY INDEX,ELECTRON-DENSITY,DUAL DESCRIPTOR,HARDNESS,ENERGY,ELECTRONEGATIVITY,PARTICLE},
  language     = {eng},
  number       = {1},
  pages        = {9},
  title        = {The local response of global descriptors},
  url          = {http://dx.doi.org/10.1007/s00214-016-2036-0},
  volume       = {136},
  year         = {2016},
}

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