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.
TY - JOUR
AU - Ostojić, Bojana
AU - Janjić, Goran
AU - Zarić, Snežana D.
PY - 2008
UR - http://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",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/413",
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 SD. Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction. Chemical Communications. 2008;(48):6546-6548
Ostojić, B., Janjić, G.,& Zarić, S. D. (2008). Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction.
Chemical CommunicationsRoyal Soc Chemistry, Cambridge.(48), 6546-6548.
https://doi.org/10.1039/b812925h
Ostojić Bojana, Janjić Goran, Zarić Snežana D., "Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction", no. 48 (2008):6546-6548,
https://doi.org/10.1039/b812925h .
