Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis

Saputri, Wahyu Dita; Hidayat, Yuniawan; Wijaya, Karna; Pranowo, Harno Dwi; Hofer, Thomas S.

doi:10.1016/j.molliq.2018.11.022

Cited by 8 publications

(4 citation statements)

References 73 publications

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“…Compared to hard metal ions, the preferential factor in the first solvation shell for Ag + , Cu 2+ , and Co 2+ has been observed to be 3.2, 4.8, and 4.4, respectively [33, 53, 54]. Meanwhile, with ion Cu + , the first shell consists entirely of ammonia molecules [18]. Soft metal ions have a lower preferential factor than hard metal ions, indicating that soft metal ions prefer solvated by water over ammonia and vice versa.…”

Section: Resultsmentioning

confidence: 99%

“…This fact demonstrates that the interaction of Cs + ions with ammonia in the corresponding system is weaker than the interaction with water. In contrast, ammonia dominates the CND of Cu + , Cu 2+ , Co 2+ , and Ag 2+ ions in the corresponding solution system [18, 24, 52, 53]. This is following the theory of soft and hard metals, which states that hard metals like alkali metal ions will form strong bonds with elements that have a higher electronegativity.…”

Section: Resultsmentioning

confidence: 99%

“…The smoothing area in the QM/MM boundary was set at 0.2 Å. The forces and energy of QM areas were computed using ab initio Hartree-Fock theory with DZP (Dunning) and LANL2DZ-ECP basis set for ammonia and the ion, respectively [18,22,26,27,39].…”

Section: Methodsmentioning

confidence: 99%

“…The Quantum Mechanical Charge Field (QMCF) approach has been demonstrated to effectively study the structural characteristics and ionic solvation dynamics of alkali, alkaline earth, and heavy metals [11][12][13][14][15][16][17][18][19]. The theory of the QMCF approach is thoroughly outlined in the publications of Hofer's papers [8,20,21].…”

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confidence: 99%

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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Hidayat,

Prasetyo,

Pranowo

2023

Int J of Quantum Chemistry

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The dynamics and structure of Cs+ solvation in an aqueous ammonia solution have been investigated using the Quantum Mechanical Charge Field Molecular Dynamics (QMCF‐MD) simulation method. The system contained 18.6% ammonia in aqueous solution at 298.15 K. The QM region was set to a radius of 7.0 Å to include the first and second solvation shells. The Hartree‐Fock (HF) level was applied to calculate the ion‐ligand and ligand–ligand interactions in the QM region using the LANL2DZ‐ECP basis set for the ion and DZP‐Dunning for the ligands. The radial distribution revealed only one solvation shell, indicating a labile solvation structure. The various coordination number of ligands suggests an instant exchange between them. The mean residence times of 1.29 and 0.9 ps were less than in the pure water and liquid ammonia system, indicating higher mobility ligands of the aqueous ammonia system. The preferential factor 0.55 supports the hypothesis that the Cs+ ion prefers to be dissolved in water. As the ligands moves further away from the ion, the observed number of hydrogen bonds increases, revealing the “structure‐breaking” property of the Cs+ ion. The minimum angle ligand‐ion‐ligand tends to be higher near the ion, confirming this phenomenon.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Hidayat,

Prasetyo,

Pranowo

2023

Int J of Quantum Chemistry

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Cu²⁺ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

et al. 2020

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The impact of solvent flexibility and electron correlation on the simulation results of Cu2+ in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To achieve this, three different simulation systems were considered in this study, namely Cu2+ in rigid and flexible ammonia at Hartree‐Fock (HF) level of theory, as well as resolution of identity second order Møller‐Plesset (MP2) perturbation theory in the rigid body case. In all cases, a stable octahedral [Cu(NH3)6]2+ complex subject to dynamic Jahn‐Teller distortions without the occurrence of ligand exchange was observed. The Cu2+ − NH3 distance in the first shell agrees well with the experimental and other theoretical data. In all three cases, the structural data shows that the rigid‐body ammonia model in conjunction with the HF level of theory provides accurate data for the first solvation shell, while at the same time, the computational demand and thus the achievable simulation time are much more beneficial. The vibrational analysis of the Cu2+ − NH3 interaction yields similar force constants in the three investigated systems indicating that there is no distinct difference on the dynamical properties of the first solvation shell. In addition to the QMCF MD simulations, a number of natural bond orbital (NBO) analyses were carried out, confirming the strong electrostatic character of the Cu2+ − NH3 interaction.

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Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

Zhang

Nie

Yuan

et al. 2020

Computational and Theoretical Chemistry

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Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis

Cited by 8 publications

References 73 publications

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Cu²⁺ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

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Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis

Cited by 8 publications

References 73 publications

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Cu2+ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

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Product

Resources

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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Cu²⁺ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics