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The local response of global descriptors

Farnaz Heidar-Zadeh, Stijn Fias UGent, Esteban Vöhringer-Martinez, Toon Verstraelen UGent and Paul W Ayers (2016) THEORETICAL CHEMISTRY ACCOUNTS. 136(1).
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
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
journal title
THEORETICAL CHEMISTRY ACCOUNTS
Theor. Chem. Acc.
volume
136
issue
1
issue title
Festschrift in honour of A. Vela
article number
19
pages
9 pages
Web of Science type
Article
Web of Science id
000391428200001
JCR category
CHEMISTRY, PHYSICAL
JCR impact factor
1.89 (2016)
JCR rank
86/145 (2016)
JCR quartile
3 (2016)
ISSN
1432-881X
1432-2234
DOI
10.1007/s00214-016-2036-0
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8509588
handle
http://hdl.handle.net/1854/LU-8509588
date created
2017-02-15 11:42:18
date last changed
2017-05-10 12:41:33
@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},
}

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.