Tuning the strength of the resonance-assisted hydrogen bond in o-hydroxybenzaldehyde by substitution in the aromatic ring

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
• Main Authors: Pareras, Gerard, Palusiak, Marcin, Duran i Portas, Miquel, Solà i Puig, Miquel, Simon i Rabasseda, Sílvia
• Format: Journal Article
• Language: English
• Published: American Chemical Society (ACS) 01.03.2018
• Subjects: Aromaticitat (Química); Aromaticity (Chemistry); Density functionals; Enllaços d'hidrogen; Funcional de densitat, Teoria del; Hydrogen bonding

Intramolecular resonance-assisted hydrogen bonds (RAHBs) are stronger than conventional hydrogen bonds (HBs) thanks to the extra stabilization connected with the partial delocalization of the pi-electrons within the HB motif containing conjugated formally single and double bonds. When these conjugat...