The influence of water molecule coordination onto the water–aromatic interaction. Strong interactions of water coordinating to a metal ion

Vojislavljević, Dubravka Z.; Janjić, Goran V.; Ninković, Dragan B.; Kapor, Á.; Zarić, Snežana D.

doi:10.1039/c2ce25621e

Cited by 16 publications

(20 citation statements)

References 35 publications

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“…Analysis of crystal structures from the Cambridge Structural Database (CSD) and ab initio calculations show that the hydrogen bonding between coordinated and noncoordinated water molecules is much stronger than that between two noncoordinated waters . Similarly, the interaction of benzene with coordinated water is stronger than with noncoordinated water . These effects are considerably increased when the metal complexes are charged, for example, [Zn(H 2 O) 6 ] 2+ versus [ZnCl 2 (H 2 O) 4 ].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding between Metal‐Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies

Andrić¹,

Misini-Ignjatović

Murray

et al. 2016

ChemPhysChem

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The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal-ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) and through quantum chemical calculations. Tetrahedral and octahedral complexes that were both charged and neutral were studied. A general conclusion is that hydrogen bonds between noncoordinated water and coordinated water are much stronger than those between noncoordinated waters, whereas hydrogen bonds of water molecule in tetrahedral complexes are stronger than in octahedral complexes. We examined the possibility of correlating the computed interaction energies with the most positive electrostatic potentials on the interacting hydrogen atoms prior to interaction and obtained very good correlation. This study illustrates the fact that electrostatic potentials computed for ground-state molecules, prior to interaction, can provide considerable insight into the interactions.

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Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding between Metal‐Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies

Andrić¹,

Misini-Ignjatović

Murray

et al. 2016

ChemPhysChem

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“…In addition to strong hydrogen bonds, water molecules also have important weaker interactions that enable interactions of nonpolar groups with polar solvent. It is known that the interaction of water molecules with aromatic ring systems can be of the type HOH···π or H 2 O···HC . In the first case, one of the OH bonds of water is perpendicular to the ring plane and situated above the ring.…”

Section: Introductionmentioning

confidence: 99%

Nature of the water/aromatic parallel alignment interactions

et al. 2014

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The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to ΔE(CCSD)(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CH···O water/benzene interactions, but weaker than OH···π interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type π → σ*(O-H) between the monomers also exists.

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“…The calculations were performed at MP2/def2-QZVP level of theory, which is in good agreement with CCSD(T)/CBS level for parallel interactions of uncoordinated water and benzene [48]. Due to the fact that these complexes are quite large and these interactions are of similar geometries to OH/π interactions, their strength is very similar to the strength of OH/π interactions of coordinated water molecules with benzenes [48]. Parallel-down interactions of coordinated water are also stronger than interactions of uncoordinated water.…”

Section: Interaction Energy Calculations For Parallel-down Interactiomentioning

confidence: 85%

Parallel Interactions of Aromatic Molecules at Large Horizontal Displacements

Malenov

Zarić

2016

Non‐covalent Interactions in the Synthesis and Design of New Compounds

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The influence of water molecule coordination onto the water–aromatic interaction. Strong interactions of water coordinating to a metal ion

Abstract: The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion3

Cited by 16 publications

References 35 publications

Hydrogen Bonding between Metal‐Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies

Hydrogen Bonding between Metal‐Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies

Nature of the water/aromatic parallel alignment interactions

Parallel Interactions of Aromatic Molecules at Large Horizontal Displacements

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