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Title: Average local ionization potential within the framework of the electron localization function
Authors: Chamorro, Eduardo
Pérez, Patricia
Duque-Noreña, Mario
Romagnoli, Pierre Paul
Pons, Daniel
González, Mauricio
Keywords: Theoretical chemistry;Ionization potential;Electron localization function;Chemical reactivity;Nucleophilicity;Isothiocyanates;Valence basin populations;Lone pairs
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: In this work we explore new insights arising from simple indices intended to measure the average local vertical ionization energy associated to ELF valence population basins. The model has been computationally tested on simple isothiocyanate compounds (R-N=C=S) revealing that the proposed relationships correctly establish both the inductive and electronegativity effects of electronegative groups along the examined series, i.e., methyl- < germyl- < hydrogen- < acetyl- < chlorodifluoroacetyl-, in agreement with the available experimental observations. The proposed energetical descriptors are expected to contribute to the search of relationships between the spatial topology of electronic populations and energetical aspects of the bonding. The present results enhance the possibility of gaining insight into chemical bonding and reactivity within the ELF topological-defined framework of chemical rationalization.
Page(s): 958-964
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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