1. Electrophilic descriptor from third‐order Taylor expansion: The role of hyperhardness.
- Author
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Figueredo, Said Fernando and Quintero, María Alejandra
- Subjects
- *
TAYLOR'S series , *ELECTRONIC systems , *RESEARCH personnel , *SEQUENCE analysis , *COMPARATIVE studies - 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]
- Published
- 2024
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