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Electrophilic descriptor from third‐order Taylor expansion: The role of hyperhardness.
- Source :
-
International Journal of Quantum Chemistry . 4/5/2024, Vol. 124 Issue 7, p1-10. 10p. - Publication Year :
- 2024
-
Abstract
- In this study, we introduce a novel definition for the electrophilic descriptor. Following the proposal of other researchers, the foundation of our approach lies in expanding the change in the energy of an electronic system using a third‐order Taylor series, leading to the integration of hyperhardness into the formulation of the electrophilic descriptor. To validate our results, we conducted a comparative analysis of reactivity sequences among 35 electrophilic systems with known reactivities, as reported in external experimental studies. The electrophilic descriptor demonstrated a remarkable ability to accurately replicate the relative reactivities of the compounds under consideration, surpassing predictions based solely on the electrophilicity index. These findings underscore the significance of incorporating hyperhardness as a crucial reactivity descriptor. Additionally, our study provides interesting insights into the interpretation of this concept. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 124
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 176473458
- Full Text :
- https://doi.org/10.1002/qua.27366