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Parallel alignment of water and aryl rings-crystallographic and theoretical evidence for the interaction

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2008
Authors
Ostojić, Bojana
Janjić, Goran
Zarić, Snežana D.
Article (Published version)
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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, 6546-6548
Publisher:
  • Royal Soc Chemistry, Cambridge
Projects:
  • Proučavanje odnosa reaktivnosti, nekovalentnih interakcija i strukture molekula i modelovanje hemijskih sistema (RS-142037)

DOI: 10.1039/b812925h

ISSN: 1359-7345

PubMed: 19057774

WoS: 000261742500022

Scopus: 2-s2.0-57249086340
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/413
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