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Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water

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2014
Authors
Vojislavljevic-Vasilev, Dubravka Z
Janjić, Goran
Medaković, Vesna
Blagojevic, Jelena P
Zarić, Snežana D.
Article (Published version)
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Abstract
The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The CSD data show that water/aromatic contacts prefer parallel to OH/pi interactions, which indicates the importance of parallel interactions. The results reveal the influence of water coordination to a metal ion; the interactions of aqua complexes are stronger. Coordinated water molecules prefer a parallel-down orientation in which one O-H bond is parallel to the aromatic ring, whereas the other O-H bond points to the plane of the ring. The interactions of aqua complexes with parallel-down water/benzene orientation are as strong as the much better known OH/pi orientations. The strongest calculated interaction energy is -14.89 kcal mol(-1). The large number of parallel contacts in crystal structures and the quite strong interactions indicate the importance of parallel orie...ntation in water/benzene interactions.

Keywords:
ab initio calculations / data analysis / parallel interactions / supramolecular chemistry / water chemistry
Source:
Chemphyschem, 2014, 15, 11, 2386-2396
Publisher:
  • Wiley-V C H Verlag Gmbh, Weinheim
Projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)

DOI: 10.1002/cphc.201402004

ISSN: 1439-4235

PubMed: 24840235

WoS: 000340175800026

Scopus: 2-s2.0-84905026697
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1570
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