Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules
Само за регистроване кориснике
2013
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Parallel stacking interactions between pyridines in crystal structures and the influence of hydrogen bonding and supramolecular structures in crystals on the geometries of interactions were studied by analyzing data from the Cambridge Structural Database (CSD). In the CSD 66 contacts of pyridines have a parallel orientation of molecules and most of these pyridines simultaneously form hydrogen bonds (44 contacts). The geometries of stacked pyridines observed in crystal structures were compared with the geometries obtained by calculations and explained by supramolecular structures in crystals. The results show that the mean perpendicular distance (R) between pyridine rings with (3.48 angstrom) and without hydrogen bonds (3.62 angstrom) is larger than that calculated, because of the influence of supramolecular structures in crystals. The pyridines with hydrogen bonds show a pronounced preference for offsets of 1.25-1.75 angstrom, close to the position of the calculated minimum (1.80 angst...rom). However, stacking interactions of pyridines without hydrogen bonds do not adopt values at or close to that of the calculated offset. This is because stacking interactions of pyridines without hydrogen bonds are less strong, and they are more susceptible to the influence of supramolecular structures in crystals. These results show that hydrogen bonding and supramolecular structures have an important influence on the geometries of stacked pyridines in crystals.
Извор:
Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials, 2013, 69, 389-394Издавач:
- Wiley-Blackwell, Hoboken
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
DOI: 10.1107/S2052519213013961
ISSN: 0108-7681
PubMed: 23873064
WoS: 000322373900010
Scopus: 2-s2.0-84880673456
Институција/група
IHTMTY - JOUR AU - Janjić, Goran AU - Ninković, Dragan B. AU - Zarić, Snežana D. PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1205 AB - Parallel stacking interactions between pyridines in crystal structures and the influence of hydrogen bonding and supramolecular structures in crystals on the geometries of interactions were studied by analyzing data from the Cambridge Structural Database (CSD). In the CSD 66 contacts of pyridines have a parallel orientation of molecules and most of these pyridines simultaneously form hydrogen bonds (44 contacts). The geometries of stacked pyridines observed in crystal structures were compared with the geometries obtained by calculations and explained by supramolecular structures in crystals. The results show that the mean perpendicular distance (R) between pyridine rings with (3.48 angstrom) and without hydrogen bonds (3.62 angstrom) is larger than that calculated, because of the influence of supramolecular structures in crystals. The pyridines with hydrogen bonds show a pronounced preference for offsets of 1.25-1.75 angstrom, close to the position of the calculated minimum (1.80 angstrom). However, stacking interactions of pyridines without hydrogen bonds do not adopt values at or close to that of the calculated offset. This is because stacking interactions of pyridines without hydrogen bonds are less strong, and they are more susceptible to the influence of supramolecular structures in crystals. These results show that hydrogen bonding and supramolecular structures have an important influence on the geometries of stacked pyridines in crystals. PB - Wiley-Blackwell, Hoboken T2 - Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials T1 - Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules VL - 69 SP - 389 EP - 394 DO - 10.1107/S2052519213013961 ER -
@article{ author = "Janjić, Goran and Ninković, Dragan B. and Zarić, Snežana D.", year = "2013", abstract = "Parallel stacking interactions between pyridines in crystal structures and the influence of hydrogen bonding and supramolecular structures in crystals on the geometries of interactions were studied by analyzing data from the Cambridge Structural Database (CSD). In the CSD 66 contacts of pyridines have a parallel orientation of molecules and most of these pyridines simultaneously form hydrogen bonds (44 contacts). The geometries of stacked pyridines observed in crystal structures were compared with the geometries obtained by calculations and explained by supramolecular structures in crystals. The results show that the mean perpendicular distance (R) between pyridine rings with (3.48 angstrom) and without hydrogen bonds (3.62 angstrom) is larger than that calculated, because of the influence of supramolecular structures in crystals. The pyridines with hydrogen bonds show a pronounced preference for offsets of 1.25-1.75 angstrom, close to the position of the calculated minimum (1.80 angstrom). However, stacking interactions of pyridines without hydrogen bonds do not adopt values at or close to that of the calculated offset. This is because stacking interactions of pyridines without hydrogen bonds are less strong, and they are more susceptible to the influence of supramolecular structures in crystals. These results show that hydrogen bonding and supramolecular structures have an important influence on the geometries of stacked pyridines in crystals.", publisher = "Wiley-Blackwell, Hoboken", journal = "Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials", title = "Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules", volume = "69", pages = "389-394", doi = "10.1107/S2052519213013961" }
Janjić, G., Ninković, D. B.,& Zarić, S. D.. (2013). Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules. in Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials Wiley-Blackwell, Hoboken., 69, 389-394. https://doi.org/10.1107/S2052519213013961
Janjić G, Ninković DB, Zarić SD. Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules. in Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials. 2013;69:389-394. doi:10.1107/S2052519213013961 .
Janjić, Goran, Ninković, Dragan B., Zarić, Snežana D., "Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules" in Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials, 69 (2013):389-394, https://doi.org/10.1107/S2052519213013961 . .