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Mini-Review on Structure-Reactivity Relationship for Aromatic Molecules: Recent Advances.
Boris Galabov1, Sonia Ilieva1, Diana Cheshmedzhieva1
1Department of Chemistry and Pharmacy, University of Sofia, Sofia 1164, Bulgaria.
ACS Omega
|March 21, 2022
Summary
This review covers new methods for measuring nucleophilic reactivity in aromatic molecules, using experimental and theoretical approaches. It highlights advances in software for predicting reaction sites in electrophilic aromatic substitution.
Area of Science:
- Organic Chemistry
- Computational Chemistry
Background:
- Quantifying nucleophilic reactivity is crucial for understanding chemical reactions and intermolecular interactions.
- Aromatic molecules play a significant role in various chemical processes.
Purpose of the Study:
- To review recent advancements in methods for quantifying nucleophilic reactivities of aromatic molecules.
- To discuss experimental and theoretical approaches for characterizing chemical reactivity.
- To briefly cover software developments for evaluating reactive sites in electrophilic aromatic substitution.
Main Methods:
- Experimental methods, such as infrared (IR) frequency shifts induced by hydrogen bonding.
- Theoretical methods, including modeling potential energy surfaces, atomic charges, and molecular electrostatic potential.
- Review of recent software developments for predicting reactive sites.
Main Results:
- Recent progress in experimental techniques provides accurate measures of nucleophilic reactivity.
- Theoretical modeling offers valuable insights into the electronic and structural factors governing reactivity.
- New software tools enhance the prediction of reactive sites for specific reactions.
Conclusions:
- The integration of experimental and theoretical approaches, coupled with advanced software, significantly improves the quantification of nucleophilic reactivity in aromatic systems.
- These advancements facilitate a deeper understanding of reaction mechanisms and intermolecular interactions involving aromatic molecules.
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