Stacking Interactions of Planar Hydrogen-Bridged Rings
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The arrangement corresponding to stacking interactions is observed in crystal
structures of six-membered resonance-assisted hydrogen-bridged rings (RAHB) [1] and
five-membered saturated hydrogen-bridged rings [2]
- 91% and 86% of all contacts in
Cambridge Structural Database (CSD), respectively, with preferentially antiparallel
orientation (Figure 1). Stacking arrangement is also observed in crystal structures
between six-membered RAHB and C6-aromatic rings (59% of all contacts in CSD) and
between five-membered saturated hydrogen-bridged rings and C6-aromatic rings [3]
(45% of all contacts in CSD).
Interaction energies, calculated on dimer model systems in the gas phase at
CCSD(T)/CBS level, are relatively strong. They are similar for RAHB/RAHB dimers [1]
and saturated hydrogen-bridged ring dimers [2] (up to -4.7 kcal/mol and -4.9 kcal/mol,
respectively). Difference is larger between interaction energies of RAHB/benzene and
saturated hydrogen-bridged ring/benzene dimers [3...] (up to -3.5 kcal/mol and -4.4
kcal/mol, respectively). These findings can be usefull for widening the concept of
stacking interactions, since stacking interactions of saturated hydrogen-bridged systems
were recently observed [2,3] and also in the design of supramolecular structures involving
hydrogen-bridged rings.
Izvor:
1st International Conferences on Noncovalent Interactions (ICNI-2019), 2019Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
Institucija/grupa
Inovacioni centar / Innovation CentreTY - CONF AU - Blagojević Filipović, Jelena P. AU - Zarić, Snežana D. PY - 2019 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5271 AB - The arrangement corresponding to stacking interactions is observed in crystal structures of six-membered resonance-assisted hydrogen-bridged rings (RAHB) [1] and five-membered saturated hydrogen-bridged rings [2] - 91% and 86% of all contacts in Cambridge Structural Database (CSD), respectively, with preferentially antiparallel orientation (Figure 1). Stacking arrangement is also observed in crystal structures between six-membered RAHB and C6-aromatic rings (59% of all contacts in CSD) and between five-membered saturated hydrogen-bridged rings and C6-aromatic rings [3] (45% of all contacts in CSD). Interaction energies, calculated on dimer model systems in the gas phase at CCSD(T)/CBS level, are relatively strong. They are similar for RAHB/RAHB dimers [1] and saturated hydrogen-bridged ring dimers [2] (up to -4.7 kcal/mol and -4.9 kcal/mol, respectively). Difference is larger between interaction energies of RAHB/benzene and saturated hydrogen-bridged ring/benzene dimers [3] (up to -3.5 kcal/mol and -4.4 kcal/mol, respectively). These findings can be usefull for widening the concept of stacking interactions, since stacking interactions of saturated hydrogen-bridged systems were recently observed [2,3] and also in the design of supramolecular structures involving hydrogen-bridged rings. C3 - 1st International Conferences on Noncovalent Interactions (ICNI-2019) T1 - Stacking Interactions of Planar Hydrogen-Bridged Rings UR - https://hdl.handle.net/21.15107/rcub_cherry_5271 ER -
@conference{ author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.", year = "2019", abstract = "The arrangement corresponding to stacking interactions is observed in crystal structures of six-membered resonance-assisted hydrogen-bridged rings (RAHB) [1] and five-membered saturated hydrogen-bridged rings [2] - 91% and 86% of all contacts in Cambridge Structural Database (CSD), respectively, with preferentially antiparallel orientation (Figure 1). Stacking arrangement is also observed in crystal structures between six-membered RAHB and C6-aromatic rings (59% of all contacts in CSD) and between five-membered saturated hydrogen-bridged rings and C6-aromatic rings [3] (45% of all contacts in CSD). Interaction energies, calculated on dimer model systems in the gas phase at CCSD(T)/CBS level, are relatively strong. They are similar for RAHB/RAHB dimers [1] and saturated hydrogen-bridged ring dimers [2] (up to -4.7 kcal/mol and -4.9 kcal/mol, respectively). Difference is larger between interaction energies of RAHB/benzene and saturated hydrogen-bridged ring/benzene dimers [3] (up to -3.5 kcal/mol and -4.4 kcal/mol, respectively). These findings can be usefull for widening the concept of stacking interactions, since stacking interactions of saturated hydrogen-bridged systems were recently observed [2,3] and also in the design of supramolecular structures involving hydrogen-bridged rings.", journal = "1st International Conferences on Noncovalent Interactions (ICNI-2019)", title = "Stacking Interactions of Planar Hydrogen-Bridged Rings", url = "https://hdl.handle.net/21.15107/rcub_cherry_5271" }
Blagojević Filipović, J. P.,& Zarić, S. D.. (2019). Stacking Interactions of Planar Hydrogen-Bridged Rings. in 1st International Conferences on Noncovalent Interactions (ICNI-2019). https://hdl.handle.net/21.15107/rcub_cherry_5271
Blagojević Filipović JP, Zarić SD. Stacking Interactions of Planar Hydrogen-Bridged Rings. in 1st International Conferences on Noncovalent Interactions (ICNI-2019). 2019;. https://hdl.handle.net/21.15107/rcub_cherry_5271 .
Blagojević Filipović, Jelena P., Zarić, Snežana D., "Stacking Interactions of Planar Hydrogen-Bridged Rings" in 1st International Conferences on Noncovalent Interactions (ICNI-2019) (2019), https://hdl.handle.net/21.15107/rcub_cherry_5271 .