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

Published on 2019-09-11T18:39:04Z (GMT) by
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 strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (−4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (−2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term.

Cite this collection

Blagojević Filipović, Jelena

P.; Hall, Michael B.; Zarić, Snežana D. (2019): Stacking Interactions of Resonance-Assisted Hydrogen-Bridged

Rings. A Systematic Study of Crystal Structures and Quantum-Chemical

Calculations. ACS Publications. Collection.