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Stacking Interactions of Planar Hydrogen-Bridged Rings

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2019
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Authors
Blagojević Filipović, Jelena P.
Zarić, Snežana D.
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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.

Source:
1st International Conferences on Noncovalent Interactions (ICNI-2019), 2019
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
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Handle
https://hdl.handle.net/21.15107/rcub_cherry_5271
URI
http://cherry.chem.bg.ac.rs/handle/123456789/5271
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TY  - 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 .

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