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.
TY - 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 . .
