Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction
Abstract
Analysis of crystal structures from the Cambridge Structural Database (CSD) that involve close contact between water and aryl rings revealed the existance of conformations where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane at distances typical for stacking interactions; attractive interaction energies obtained from ab initio calculations performed on model systems are significant (e. g. Delta(ECCSD(T)) = -1.60 kcal mol(-1)) and consistent with the observed structures.
Source:
Chemical Communications, 2008, 48, 6546-6548Publisher:
- Royal Soc Chemistry, Cambridge
Funding / projects:
- Proučavanje odnosa reaktivnosti, nekovalentnih interakcija i strukture molekula i modelovanje hemijskih sistema (RS-MESTD-MPN2006-2010-142037)
DOI: 10.1039/b812925h
ISSN: 1359-7345
PubMed: 19057774
WoS: 000261742500022
Scopus: 2-s2.0-57249086340
Collections
Institution/Community
IHTMTY - JOUR AU - Ostojić, Bojana AU - Janjić, Goran AU - Zarić, Snežana D. PY - 2008 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/413 AB - Analysis of crystal structures from the Cambridge Structural Database (CSD) that involve close contact between water and aryl rings revealed the existance of conformations where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane at distances typical for stacking interactions; attractive interaction energies obtained from ab initio calculations performed on model systems are significant (e. g. Delta(ECCSD(T)) = -1.60 kcal mol(-1)) and consistent with the observed structures. PB - Royal Soc Chemistry, Cambridge T2 - Chemical Communications T1 - Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction IS - 48 SP - 6546 EP - 6548 DO - 10.1039/b812925h ER -
@article{ author = "Ostojić, Bojana and Janjić, Goran and Zarić, Snežana D.", year = "2008", abstract = "Analysis of crystal structures from the Cambridge Structural Database (CSD) that involve close contact between water and aryl rings revealed the existance of conformations where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane at distances typical for stacking interactions; attractive interaction energies obtained from ab initio calculations performed on model systems are significant (e. g. Delta(ECCSD(T)) = -1.60 kcal mol(-1)) and consistent with the observed structures.", publisher = "Royal Soc Chemistry, Cambridge", journal = "Chemical Communications", title = "Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction", number = "48", pages = "6546-6548", doi = "10.1039/b812925h" }
Ostojić, B., Janjić, G.,& Zarić, S. D.. (2008). Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction. in Chemical Communications Royal Soc Chemistry, Cambridge.(48), 6546-6548. https://doi.org/10.1039/b812925h
Ostojić B, Janjić G, Zarić SD. Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction. in Chemical Communications. 2008;(48):6546-6548. doi:10.1039/b812925h .
Ostojić, Bojana, Janjić, Goran, Zarić, Snežana D., "Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction" in Chemical Communications, no. 48 (2008):6546-6548, https://doi.org/10.1039/b812925h . .