Hydrogen bonded hydrated Hydronium and Zündel ion complexes

Meraj, Gulafroz; Chaudhari, Ajay

doi:10.1016/j.molliq.2013.10.006

Cited by 16 publications

(13 citation statements)

References 47 publications

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“…The IOD value of H + in the Zundel form was obtained from the quantum calculations of Meraj and Chaudhari. 95 While the IOD value for the hydronium ion was taken from the calculations of Sobolewski and Domcke done at the MP2/6-31+G** level of theory. 96 Blauth et al investigated aqueous Ag + using QMCF MD simulation, in which they found the CN of the first solvation shell to be 6.…”

Section: Targeted Valuesmentioning

confidence: 99%

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

Song

Merz

2015

J. Chem. Theory Comput.

370

472

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Monovalent ions play fundamental roles in many biological processes in organisms. Modeling these ions in molecular simulations continues to be a challenging problem. The 12-6 Lennard-Jones (LJ) nonbonded model is widely used to model monovalent ions in classical molecular dynamics simulations. A lot of parameterization efforts have been reported for these ions with a number of experimental end points. However, some reported parameter sets do not have a good balance between the two Lennard-Jones parameters (the van der Waals (VDW) radius and potential well depth), which affects their transferability. In the present work, via the use of a noble gas curve we fitted in former work (J. Chem. Theory Comput. 2013, 9, 2733), we reoptimized the 12-6 LJ parameters for 15 monovalent ions (11 positive and 4 negative ions) for three extensively used water models (TIP3P, SPC/E, and TIP4P(EW)). Since the 12-6 LJ nonbonded model performs poorly in some instances for these ions, we have also parameterized the 12-6-4 LJ-type nonbonded model (J. Chem. Theory Comput. 2014, 10, 289) using the same three water models. The three derived parameter sets focused on reproducing the hydration free energies (the HFE set) and the ion-oxygen distance (the IOD set) using the 12-6 LJ nonbonded model and the 12-6-4 LJ-type nonbonded model (the 12-6-4 set) overall give improved results. In particular, the final parameter sets showed better agreement with quantum mechanically calculated VDW radii and improved transferability to ion-pair solutions when compared to previous parameter sets.

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Section: Targeted Valuesmentioning

confidence: 99%

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

Song

Merz

2015

J. Chem. Theory Comput.

370

472

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“…It is generally accepted nowadays that the Zundel cation is a stable chemical species, rather than a transition state of a proton migration 12 , however its relation to the Eigen cation is still quite a mystery. It is even unknown which one is actually more stable 13 , and quantum chemical calculations still do not provide an unambiguous answer, invariant of the method and basis set used 9,14 . It is well-known that the O•••O distance in the Zundel cation is 2.40 -2.45 Å, corresponding to a borderline case between a strong hydrogen bond and a weak (two-electron, three-centre) covalent bond.…”

mentioning

confidence: 99%

“…These results also support a single-well potential with large-amplitude motion of the proton, rather than a statistically averaged proton hopping or tunelling 15 . However, the issue of the proton migration is still ambiguous 9,14 , and the study of the Zundel cation still poses a considerable experimental and theoretical challenge. …”

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confidence: 99%

Experimental evidence of a 3-centre, 2-electron covalent bond character of the central O–H–O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

et al. 2017

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“…The hydrogen bonds formed by the hydronium ion with water molecules in its first solvation shell are stronger than those formed between the water molecules in the second solvation shell. The three hydrogen bonds formed by the hydronium ion are not equal whereas those are equal when only the first solvation shell was considered [65]. The hydrogen bonds formed between different water molecules in a second solvation shell are also not equal.…”

Section: Many Body Energies For H 3 O + (H 2 O) 9 Complexmentioning

confidence: 95%

Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex

Meraj

Chaudhari

2014

J Mol Model

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Hydrogen bonding interaction of hydronium ion with water molecules in its first and second solvation shell is studied using density functional theory with B3LYP functional and aug-cc-pvtz basis set. The nature of interaction and contribution from various interaction energies to the binding energy of a complex is studied using many-body analysis approach. The hydrogen bonds between hydronium and water molecules in its first solvation shell are stronger than those between water molecules in its second solvation shell. Many-body analysis shows that not only two-body but higher many-body energies up to seven-body interactions are also not negligible whereas eight-, nine-, and ten-body interaction energies are negligible for this complex. The terms containing hydronium ion as one of the many-body components have higher contribution to the respective total many-body interaction energy than those from the terms containing only water molecules. Additive as well as non-additive interactions are attractive and contribute about 58.6 and 44.3% respectively to the binding energy of a complex.

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Hydrogen bonded hydrated Hydronium and Zündel ion complexes

Cited by 16 publications

References 47 publications

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

Experimental evidence of a 3-centre, 2-electron covalent bond character of the central O–H–O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex

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