Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water
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2014
Authors
Vojislavljevic-Vasilev, Dubravka ZJanjić, Goran
Medaković, Vesna
Blagojevic, Jelena P
Zarić, Snežana D.
Article (Published version)
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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 chemistrySource:
Chemphyschem, 2014, 15, 11, 2386-2396Publisher:
- Wiley-V C H Verlag Gmbh, Weinheim
Funding / projects:
DOI: 10.1002/cphc.201402004
ISSN: 1439-4235
PubMed: 24840235
WoS: 000340175800026
Scopus: 2-s2.0-84905026697
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IHTMTY - JOUR AU - Vojislavljevic-Vasilev, Dubravka Z AU - Janjić, Goran AU - Medaković, Vesna AU - Blagojevic, Jelena P AU - Zarić, Snežana D. PY - 2014 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1570 AB - 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 orientation in water/benzene interactions. PB - Wiley-V C H Verlag Gmbh, Weinheim T2 - Chemphyschem T1 - Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water VL - 15 IS - 11 SP - 2386 EP - 2396 DO - 10.1002/cphc.201402004 ER -
@article{ author = "Vojislavljevic-Vasilev, Dubravka Z and Janjić, Goran and Medaković, Vesna and Blagojevic, Jelena P and Zarić, Snežana D.", year = "2014", 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 orientation in water/benzene interactions.", publisher = "Wiley-V C H Verlag Gmbh, Weinheim", journal = "Chemphyschem", title = "Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water", volume = "15", number = "11", pages = "2386-2396", doi = "10.1002/cphc.201402004" }
Vojislavljevic-Vasilev, D. Z., Janjić, G., Medaković, V., Blagojevic, J. P.,& Zarić, S. D.. (2014). Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water. in Chemphyschem Wiley-V C H Verlag Gmbh, Weinheim., 15(11), 2386-2396. https://doi.org/10.1002/cphc.201402004
Vojislavljevic-Vasilev DZ, Janjić G, Medaković V, Blagojevic JP, Zarić SD. Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water. in Chemphyschem. 2014;15(11):2386-2396. doi:10.1002/cphc.201402004 .
Vojislavljevic-Vasilev, Dubravka Z, Janjić, Goran, Medaković, Vesna, Blagojevic, Jelena P, Zarić, Snežana D., "Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water" in Chemphyschem, 15, no. 11 (2014):2386-2396, https://doi.org/10.1002/cphc.201402004 . .