Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations

• Published in: Crystal growth & design Vol. 19; no. 10; pp. 5619 - 5628
• Main Authors: Blagojević Filipović, Jelena P, Hall, Michael B, Zarić, Snežana D
• Format: Journal Article
• Language: English
• Published: American Chemical Society 02.10.2019

Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD­(T)/CBS method indicate that these interactions are quite strong, up to −4.7 kcal/mol. This st...