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Influence of supramolecular structure in the crystals on water/aromatic parallel alignment interactions

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2013
Janjic_chimia2013_3.pdf (1.988Mb)
Authors
Janjić, Goran
Milčić, Miloš
Medaković, Vesna
Article (Published version)
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Abstract
The parallel alignment interactions between water molecules and C-6-aryl groups in crystal structures and influence of supramolecular structures in crystals were studied by analyzing data in the Cambridge Structural Database (CSD). Analyses of crystal structures from the CSD reveal that the water/aromatic parallel alignment interactions, where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane, are very frequent at large horizontal displacements. These orientations, observed in crystal structures, were compared with the results of ab initio calculations and explained by influence of supramolecular structures in crystals.
Keywords:
water/aromatic parallel alignment interactions / crystal structures / influence of supramolecular structures in crystals
Source:
Studia Universitatis Babes-Bolyai Chemia, 2013, 58, 3, 143-154
Publisher:
  • Univ Babes-Bolyai, Cluj-Napoca
Projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)

ISSN: 1224-7154

WoS: 000342728300016

Scopus: 2-s2.0-84887160018
[ Google Scholar ]
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1246
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IHTM

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