Frontier Orbitals and Charges Approaches in Electrophilic Aromatic Substitution: The Cases of Anisole and Benzaldehyde
Lucia Emanuele, Rocco Racioppi & Maurizio D’Auria · Organics · 2026
The study aimed to verify the possible use of DFT calculation in the prediction of the orientation in electrophilic aromatic substitution. An activated ortho/para orienting substrate, and a deactivated meta orienting substrate, were used in DFT calculations using B3LYP, B3PW91, B...
Open access
Research Article
10.3390/org7010013