Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements
Abstract
The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values.
Keywords:
Hydrogen / Ab initio calculations / CalculationsSource:
Crystal Growth & Design, 2021, 21, 9, 4947-4958Publisher:
- American Chemical Society
Funding / projects:
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200288 (Innovation Center of the Faculty of Chemistry) (RS-200288)
DOI: 10.1021/acs.cgd.1c00392
ISSN: 1528-7483
WoS: 000693047300014
Scopus: 2-s2.0-85114707381
Collections
Institution/Community
Hemijski fakultetTY - JOUR AU - Blagojević Filipović, Jelena P. AU - Zarić, Snežana D. PY - 2021 UR - http://cherry.chem.bg.ac.rs/handle/123456789/4790 AB - The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values. PB - American Chemical Society T2 - Crystal Growth & Design T1 - Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements VL - 21 IS - 9 SP - 4947 EP - 4958 DO - 10.1021/acs.cgd.1c00392 ER -
@article{ author = "Blagojević Filipović, Jelena P. and Zarić, Snežana D.", year = "2021", abstract = "The stacking contacts between two resonance-assisted hydrogen-bridged (RAHB) rings and stacking contacts between RAHB rings and C6-aromatic groups are frequently found at large horizontal displacements in the crystal structures found in the Cambridge Structural Database (CSD), particularly in the range of 4.0–6.0 and 5.5–6.5 Å, respectively. Ab initio calculations reveal that interactions at large offsets, although weaker than interactions at smaller offsets, can be significant, since a large portion of interaction energy (in some systems up to 66%) can be preserved upon shifting to larger offset values.", publisher = "American Chemical Society", journal = "Crystal Growth & Design", title = "Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements", volume = "21", number = "9", pages = "4947-4958", doi = "10.1021/acs.cgd.1c00392" }
Blagojević Filipović, J. P.,& Zarić, S. D.. (2021). Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements. in Crystal Growth & Design American Chemical Society., 21(9), 4947-4958. https://doi.org/10.1021/acs.cgd.1c00392
Blagojević Filipović JP, Zarić SD. Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements. in Crystal Growth & Design. 2021;21(9):4947-4958. doi:10.1021/acs.cgd.1c00392 .
Blagojević Filipović, Jelena P., Zarić, Snežana D., "Significant Stacking Interactions of Resonance-Assisted Hydrogen-Bridged (RAHB) Rings at Large Horizontal Displacements" in Crystal Growth & Design, 21, no. 9 (2021):4947-4958, https://doi.org/10.1021/acs.cgd.1c00392 . .