The interactions between water molecules (non-coordinating and coordinating) and aromatic rings were studied by analyzing data in the Cambridge Structural Database and by quantum chemical calculations. The results show the influence of water coordination to a metal ion; interactions of coordinating water are stronger. The MP2/def2-QZVP interaction energies of non-coordinating water and neutral aqua complexes [ScCl3(H2O)(3)], [ZnCl2(H2O)(4)], [CdCl2(H2O)(4)], and [ZnCl2(H2O)(2)] with benzene molecule are -3.36, -5.10, -5.43, -6.86, and -5.14 kcal mol(-1), respectively. Interactions of charged aqua complexes [ZnCl(H2O)(5)](+) and [Zn(H2O)(6)](2+) are stronger, -9.69 and -13.96 kcal mol(-1), respectively. The calculations also reveal strong long-range interactions: at the distance of 3.0 angstrom the interaction energies of neutral complexes are in the range of -4.11 to -4.91 kcal mol(-1), while interaction energies of charged complexes are -6.37 and -10.76 kcal mol(-1).
TY - JOUR
AU - Vojislavljevic, Dubravka Z.
AU - Janjić, Goran
AU - Ninković, Dragan B.
AU - Kapor, Agnes
AU - Zarić, Snežana D.
PY - 2013
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1282
AB - The interactions between water molecules (non-coordinating and coordinating) and aromatic rings were studied by analyzing data in the Cambridge Structural Database and by quantum chemical calculations. The results show the influence of water coordination to a metal ion; interactions of coordinating water are stronger. The MP2/def2-QZVP interaction energies of non-coordinating water and neutral aqua complexes [ScCl3(H2O)(3)], [ZnCl2(H2O)(4)], [CdCl2(H2O)(4)], and [ZnCl2(H2O)(2)] with benzene molecule are -3.36, -5.10, -5.43, -6.86, and -5.14 kcal mol(-1), respectively. Interactions of charged aqua complexes [ZnCl(H2O)(5)](+) and [Zn(H2O)(6)](2+) are stronger, -9.69 and -13.96 kcal mol(-1), respectively. The calculations also reveal strong long-range interactions: at the distance of 3.0 angstrom the interaction energies of neutral complexes are in the range of -4.11 to -4.91 kcal mol(-1), while interaction energies of charged complexes are -6.37 and -10.76 kcal mol(-1).
PB - Royal Soc Chemistry, Cambridge
T2 - Crystengcomm
T1 - The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion
VL - 15
IS - 11
SP - 2099
EP - 2105
DO - 10.1039/c2ce25621e
ER -
@article{
author = "Vojislavljevic, Dubravka Z. and Janjić, Goran and Ninković, Dragan B. and Kapor, Agnes and Zarić, Snežana D.",
year = "2013",
abstract = "The interactions between water molecules (non-coordinating and coordinating) and aromatic rings were studied by analyzing data in the Cambridge Structural Database and by quantum chemical calculations. The results show the influence of water coordination to a metal ion; interactions of coordinating water are stronger. The MP2/def2-QZVP interaction energies of non-coordinating water and neutral aqua complexes [ScCl3(H2O)(3)], [ZnCl2(H2O)(4)], [CdCl2(H2O)(4)], and [ZnCl2(H2O)(2)] with benzene molecule are -3.36, -5.10, -5.43, -6.86, and -5.14 kcal mol(-1), respectively. Interactions of charged aqua complexes [ZnCl(H2O)(5)](+) and [Zn(H2O)(6)](2+) are stronger, -9.69 and -13.96 kcal mol(-1), respectively. The calculations also reveal strong long-range interactions: at the distance of 3.0 angstrom the interaction energies of neutral complexes are in the range of -4.11 to -4.91 kcal mol(-1), while interaction energies of charged complexes are -6.37 and -10.76 kcal mol(-1).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Crystengcomm",
title = "The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion",
volume = "15",
number = "11",
pages = "2099-2105",
doi = "10.1039/c2ce25621e"
}
Vojislavljevic, D. Z., Janjić, G., Ninković, D. B., Kapor, A.,& Zarić, S. D.. (2013). The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion. in Crystengcomm
Royal Soc Chemistry, Cambridge., 15(11), 2099-2105.
https://doi.org/10.1039/c2ce25621e
Vojislavljevic DZ, Janjić G, Ninković DB, Kapor A, Zarić SD. The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion. in Crystengcomm. 2013;15(11):2099-2105.
doi:10.1039/c2ce25621e .
Vojislavljevic, Dubravka Z., Janjić, Goran, Ninković, Dragan B., Kapor, Agnes, Zarić, Snežana D., "The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion" in Crystengcomm, 15, no. 11 (2013):2099-2105,
https://doi.org/10.1039/c2ce25621e . .
