Stacking Interactions of Resonance-Assisted Hydrogen-Bridged
Rings. A Systematic Study of Crystal Structures and Quantum-Chemical
Calculations
Posted on 2019-09-11 - 18:39
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.
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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. https://doi.org/10.1021/acs.cgd.9b00589
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AUTHORS (3)
JB
Jelena
P. Blagojević Filipović
MH
Michael B. Hall
SZ
Snežana D. Zarić
KEYWORDS
attraction termsResonance-Assisted Hydrogen-Bridged Ringscrystal structures showSystematic StudyHigh-level quantum-chemical calculationsCrystal Structuresresonance-assisted hydrogen-bridged ringsinteraction energydispersion componentStacking Interactionsdispersion termexchange-repulsion termQuantum-Chemical Calculations Stacking interactionsCCSDkcal