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.
Original language | English |
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Pages (from-to) | 958-964 |
Number of pages | 7 |
Journal | Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry |
Volume | 53 |
Issue number | 8-9 |
Publication status | Published - 2014 |
Keywords
- Chemical reactivity
- Electron localization function
- Ionization potential
- Isothiocyanates
- Lone pairs
- Nucleophilicity
- Theoretical chemistry
- Valence basin populations
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry