Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings
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Mutual contacts between resonance-assisted hydrogen-bridged (RAHB) rings,1
as
well as contacts between RAHB rings and C6
-aromatic rings2
are systematically
analyzed by searching Cambridge Structural Database (CSD) (Fig. 1) It is observed
that the tendency of forming stacking interactions is very high in RAHB/RAHB
contacts, since 91% of them corresponds to stacked arrangement. At the other side,
the tendency of forming stacked contacts is not so pronounced in RAHB/C6
-
aromatic contacts, although the majority of them (59%) corresponds also to
stacking. The high level quantum-chemical calculations (CCSD(T)/CBS) are
performed on model systems that are based on abundance in CSD. The energies of
the strongest calculated RAHB/RAHB stacking interactions can reach -4.7
kcal/mol. The strongest calculated RAHB/benzene stacking interactions are weaker
(-3.7 kcal/mol), but they can be also stronger than the corresponding RAHB/RAHB
stacking interactions, depending on the RAHB syste...m considered.
Source:
7th Conference of the Young Chemists of Serbia, 2019Funding / projects:
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-MESTD-Basic Research (BR or ON)-172065)
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Inovacioni centar / Innovation CentreTY - CONF AU - Blagojević Filipović, Jelena P. AU - Zarić, Snežana D. PY - 2019 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5272 AB - Mutual contacts between resonance-assisted hydrogen-bridged (RAHB) rings,1 as well as contacts between RAHB rings and C6 -aromatic rings2 are systematically analyzed by searching Cambridge Structural Database (CSD) (Fig. 1) It is observed that the tendency of forming stacking interactions is very high in RAHB/RAHB contacts, since 91% of them corresponds to stacked arrangement. At the other side, the tendency of forming stacked contacts is not so pronounced in RAHB/C6 - aromatic contacts, although the majority of them (59%) corresponds also to stacking. The high level quantum-chemical calculations (CCSD(T)/CBS) are performed on model systems that are based on abundance in CSD. The energies of the strongest calculated RAHB/RAHB stacking interactions can reach -4.7 kcal/mol. The strongest calculated RAHB/benzene stacking interactions are weaker (-3.7 kcal/mol), but they can be also stronger than the corresponding RAHB/RAHB stacking interactions, depending on the RAHB system considered. C3 - 7th Conference of the Young Chemists of Serbia T1 - Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings UR - https://hdl.handle.net/21.15107/rcub_cherry_5272 ER -
@conference{ author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.", year = "2019", abstract = "Mutual contacts between resonance-assisted hydrogen-bridged (RAHB) rings,1 as well as contacts between RAHB rings and C6 -aromatic rings2 are systematically analyzed by searching Cambridge Structural Database (CSD) (Fig. 1) It is observed that the tendency of forming stacking interactions is very high in RAHB/RAHB contacts, since 91% of them corresponds to stacked arrangement. At the other side, the tendency of forming stacked contacts is not so pronounced in RAHB/C6 - aromatic contacts, although the majority of them (59%) corresponds also to stacking. The high level quantum-chemical calculations (CCSD(T)/CBS) are performed on model systems that are based on abundance in CSD. The energies of the strongest calculated RAHB/RAHB stacking interactions can reach -4.7 kcal/mol. The strongest calculated RAHB/benzene stacking interactions are weaker (-3.7 kcal/mol), but they can be also stronger than the corresponding RAHB/RAHB stacking interactions, depending on the RAHB system considered.", journal = "7th Conference of the Young Chemists of Serbia", title = "Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings", url = "https://hdl.handle.net/21.15107/rcub_cherry_5272" }
Blagojević Filipović, J. P.,& Zarić, S. D.. (2019). Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings. in 7th Conference of the Young Chemists of Serbia. https://hdl.handle.net/21.15107/rcub_cherry_5272
Blagojević Filipović JP, Zarić SD. Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings. in 7th Conference of the Young Chemists of Serbia. 2019;. https://hdl.handle.net/21.15107/rcub_cherry_5272 .
Blagojević Filipović, Jelena P., Zarić, Snežana D., "Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings" in 7th Conference of the Young Chemists of Serbia (2019), https://hdl.handle.net/21.15107/rcub_cherry_5272 .