Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Some systems that form stacking interactions conserve large portion of their strength upon shifting to large horizontal displacements, which might have implications on molecular recognition.[1] The possibility of RAHB/RAHB and RAHB/C6-aromatic systems to form stacking at large horizontal displacements is studied in this work. Large part of parallel RAHB/RAHB and RAHB/C6-aromatic contacts found in the Cambridge Structural Database (CSD) are classified as large offset stacking (44% and 47%, respectively).[2] Crystal structures of both RAHB/RAHB and RAHB/C6-aromatic systems are organized into parallel layers, unlike benzene crystal structures. Quantum chemical calculations show that the contacts at large offsets found in the CSD are not just the consequence of crystal packing. The calculated potential energy curves reveal the existence of certain stabilizations at large offsets (plateaus and even shallow minima). The large offset stacking interaction energies can be significant even at in...terplane separations typical for stacking (3.0-4.0 Å), or slightly smaller (Figure 1). In some systems, up to 66% of the strongest calculated interaction energy can be preserved upon shifting to large offsets.[2]
Кључне речи:
RAHB rings / large offset stackingИзвор:
2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France, 2022Издавач:
- University of Strasbourg
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
Институција/група
Inovacioni centar / Innovation CentreTY - CONF AU - Blagojević Filipović, Jelena P. AU - Zarić, Snežana D. PY - 2022 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6443 AB - Some systems that form stacking interactions conserve large portion of their strength upon shifting to large horizontal displacements, which might have implications on molecular recognition.[1] The possibility of RAHB/RAHB and RAHB/C6-aromatic systems to form stacking at large horizontal displacements is studied in this work. Large part of parallel RAHB/RAHB and RAHB/C6-aromatic contacts found in the Cambridge Structural Database (CSD) are classified as large offset stacking (44% and 47%, respectively).[2] Crystal structures of both RAHB/RAHB and RAHB/C6-aromatic systems are organized into parallel layers, unlike benzene crystal structures. Quantum chemical calculations show that the contacts at large offsets found in the CSD are not just the consequence of crystal packing. The calculated potential energy curves reveal the existence of certain stabilizations at large offsets (plateaus and even shallow minima). The large offset stacking interaction energies can be significant even at interplane separations typical for stacking (3.0-4.0 Å), or slightly smaller (Figure 1). In some systems, up to 66% of the strongest calculated interaction energy can be preserved upon shifting to large offsets.[2] PB - University of Strasbourg C3 - 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France T1 - Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements UR - https://hdl.handle.net/21.15107/rcub_cherry_6443 ER -
@conference{ author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.", year = "2022", abstract = "Some systems that form stacking interactions conserve large portion of their strength upon shifting to large horizontal displacements, which might have implications on molecular recognition.[1] The possibility of RAHB/RAHB and RAHB/C6-aromatic systems to form stacking at large horizontal displacements is studied in this work. Large part of parallel RAHB/RAHB and RAHB/C6-aromatic contacts found in the Cambridge Structural Database (CSD) are classified as large offset stacking (44% and 47%, respectively).[2] Crystal structures of both RAHB/RAHB and RAHB/C6-aromatic systems are organized into parallel layers, unlike benzene crystal structures. Quantum chemical calculations show that the contacts at large offsets found in the CSD are not just the consequence of crystal packing. The calculated potential energy curves reveal the existence of certain stabilizations at large offsets (plateaus and even shallow minima). The large offset stacking interaction energies can be significant even at interplane separations typical for stacking (3.0-4.0 Å), or slightly smaller (Figure 1). In some systems, up to 66% of the strongest calculated interaction energy can be preserved upon shifting to large offsets.[2]", publisher = "University of Strasbourg", journal = "2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France", title = "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements", url = "https://hdl.handle.net/21.15107/rcub_cherry_6443" }
Blagojević Filipović, J. P.,& Zarić, S. D.. (2022). Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements. in 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France University of Strasbourg.. https://hdl.handle.net/21.15107/rcub_cherry_6443
Blagojević Filipović JP, Zarić SD. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements. in 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France. 2022;. https://hdl.handle.net/21.15107/rcub_cherry_6443 .
Blagojević Filipović, Jelena P., Zarić, Snežana D., "Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings; Significant Attraction at Large Displacements" in 2nd International Conferences on Noncovalent Interactions (ICNI2022), 18-22 July, 2022, Strasbourg, France (2022), https://hdl.handle.net/21.15107/rcub_cherry_6443 .