Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems
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Supramolecular arrangements of RAHB/RAHB and RAHB/C6-aromatic contacts were studied by the Cambridge Structural Database (CSD) search, while interaction energies of these interactions were calculated on dimer model systems by using quantum-chemical methods. Parallel alignment contacts are quite dominant in the crystal structures of these species, since 91% of the RAHB/RAHB contacts, satisfying the search criteria [1], are parallel, while that preference is not so large in RAHB/C6-aromatic contacts, since 59% of them are parallel [2]. Interplane separations of the parallel contacts of both systems are between 3.0 and 4.0 Å, which is a characteristic of stacking interactions. Examples of the RAHB/RAHB and RAHB/C6-aromatic contacts are given in Figure 1.
Model systems for quantum chemical calculations are based on abundance in the crystal structures. Energy decomposition analysis is also performed by using Symmetry Adopted Perturbation Theory (SAPT) calculations. The strongest calculated... RAHB/RAHB interaction is -4.7 kcal/mol. Electrostatic contribution is dominant or equal to the net dispersion (the sum of dispersion and exchange-repulsion terms). The strongest calculated RAHB/benzene interaction is -3.7 kcal/mol, but RAHB/benzene interactions can be stronger or weaker than the corresponding RAHB/RAHB interactions.
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4th International Symposium on Halogen Bonding, ISXB4, 2020Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (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 - 2020 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5308 AB - Supramolecular arrangements of RAHB/RAHB and RAHB/C6-aromatic contacts were studied by the Cambridge Structural Database (CSD) search, while interaction energies of these interactions were calculated on dimer model systems by using quantum-chemical methods. Parallel alignment contacts are quite dominant in the crystal structures of these species, since 91% of the RAHB/RAHB contacts, satisfying the search criteria [1], are parallel, while that preference is not so large in RAHB/C6-aromatic contacts, since 59% of them are parallel [2]. Interplane separations of the parallel contacts of both systems are between 3.0 and 4.0 Å, which is a characteristic of stacking interactions. Examples of the RAHB/RAHB and RAHB/C6-aromatic contacts are given in Figure 1. Model systems for quantum chemical calculations are based on abundance in the crystal structures. Energy decomposition analysis is also performed by using Symmetry Adopted Perturbation Theory (SAPT) calculations. The strongest calculated RAHB/RAHB interaction is -4.7 kcal/mol. Electrostatic contribution is dominant or equal to the net dispersion (the sum of dispersion and exchange-repulsion terms). The strongest calculated RAHB/benzene interaction is -3.7 kcal/mol, but RAHB/benzene interactions can be stronger or weaker than the corresponding RAHB/RAHB interactions. C3 - 4th International Symposium on Halogen Bonding, ISXB4 T1 - Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems UR - https://hdl.handle.net/21.15107/rcub_cherry_5308 ER -
@conference{ author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.", year = "2020", abstract = "Supramolecular arrangements of RAHB/RAHB and RAHB/C6-aromatic contacts were studied by the Cambridge Structural Database (CSD) search, while interaction energies of these interactions were calculated on dimer model systems by using quantum-chemical methods. Parallel alignment contacts are quite dominant in the crystal structures of these species, since 91% of the RAHB/RAHB contacts, satisfying the search criteria [1], are parallel, while that preference is not so large in RAHB/C6-aromatic contacts, since 59% of them are parallel [2]. Interplane separations of the parallel contacts of both systems are between 3.0 and 4.0 Å, which is a characteristic of stacking interactions. Examples of the RAHB/RAHB and RAHB/C6-aromatic contacts are given in Figure 1. Model systems for quantum chemical calculations are based on abundance in the crystal structures. Energy decomposition analysis is also performed by using Symmetry Adopted Perturbation Theory (SAPT) calculations. The strongest calculated RAHB/RAHB interaction is -4.7 kcal/mol. Electrostatic contribution is dominant or equal to the net dispersion (the sum of dispersion and exchange-repulsion terms). The strongest calculated RAHB/benzene interaction is -3.7 kcal/mol, but RAHB/benzene interactions can be stronger or weaker than the corresponding RAHB/RAHB interactions.", journal = "4th International Symposium on Halogen Bonding, ISXB4", title = "Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems", url = "https://hdl.handle.net/21.15107/rcub_cherry_5308" }
Blagojević Filipović, J. P.,& Zarić, S. D.. (2020). Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems. in 4th International Symposium on Halogen Bonding, ISXB4. https://hdl.handle.net/21.15107/rcub_cherry_5308
Blagojević Filipović JP, Zarić SD. Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems. in 4th International Symposium on Halogen Bonding, ISXB4. 2020;. https://hdl.handle.net/21.15107/rcub_cherry_5308 .
Blagojević Filipović, Jelena P., Zarić, Snežana D., "Stacking interactions of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic systems" in 4th International Symposium on Halogen Bonding, ISXB4 (2020), https://hdl.handle.net/21.15107/rcub_cherry_5308 .