Microsolvation of sodium ion in acetonitrile clusters: Structure and energetic trend by first principle study

Nigam, Sandeep; Majumder, Chiranjib

doi:10.1016/j.theochem.2009.04.013

Cited by 7 publications

(2 citation statements)

References 59 publications

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“…Among the alkali metal clusters covered in this study, most of them possess well‐known equilibrium structures: see References 13,14 (M = Li), Reference 15 (M = Na), Reference 16 (M = K) for M + (NH 3 ) n and References 17–20 (M = Na), Reference 21 (M = K), Reference 19 (M = Cs) for M + (CH 3 CN) n clusters. The species with n = 1–4 were selected for the further processing without preliminary conformational search as these were studied thoroughly in the previous works.…”

Section: Methodsmentioning

confidence: 99%

Gas‐phase thermochemistry of noncovalent ligand–alkali metal ion clusters: An impact of low frequencies

Otlyotov

Minenkov

2023

J Comput Chem

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The experimental gas-phase thermochemistry of reactions: M + (S) n-1 + S ! M + (S) n and M + + nS! M + (S) n , where M is an alkali metal and S is acetonitrile/ammonia, is reproduced. Three approximations are tested: (1) scaled rigid-rotor-harmonicoscillator (sRRHO); (2) the sRRHO(100) identical to (1), but with all vibrational frequencies smaller than 100 cm À1 replaced with 100 cm À1 ; (3) Grimme's modified scaled RRHO (msRRHO) (Grimme, Chem. Eur. J., 2012, 18, 9955-9964). The msRRHO approach provides the most accurate reaction entropies with the mean unsigned error (MUE) below 5.5 cal mol À1 K À1 followed by sRRHO(100) and sRRHO with MUEs of 7.2 and 16.9 cal mol À1 K À1 . For the first time, we propose using the msRRHO scheme to calculate the enthalpy contribution that is further utilized to arrive at reaction Gibbs free energies (ΔG r ) ensuring the internal consistency. The final ΔG r MUEs for msRRHO, sRRHO(100) and sRRHO schemes are 1.2, 3.6 and 3.1 kcal mol À1 .

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Section: Methodsmentioning

confidence: 99%

Gas‐phase thermochemistry of noncovalent ligand–alkali metal ion clusters: An impact of low frequencies

Otlyotov

Minenkov

2023

J Comput Chem

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“…Solvents are in general, substances with the ability to dissolve gases, liquids or solids without forming chemical bonds. However, dissolving a solute in a solvent leads to physical intermolecular interactions, which depend on the chemical properties of the solute and solvent, such as polarizability and dipole moment 1–3. Especially, hydrogen bonding formation by the solvents may affect the physical and chemical properties of the substrates.…”

Section: Introductionmentioning

confidence: 99%

Microsolvation of DMSO: Density functional study on the structure and polaraizabilities

Venkataramanan¹

2011

Int J of Quantum Chemistry

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The structure and stability for the association of water with dimethyl sulfoxide (DMSO) are investigated using the density functional M06-2X level theory. Stable complexes are formed by the formation of hydrogen bonding between water and oxygen atom of DMSO molecule, while the electrostatic force between water and DMSO plays a vital role in deciding the structure. The water-DMSO interactions are stronger than the interwater hydrogen bonds, which can be inferred from the shorter DMSO-water bond distance compared with the waterwater bond distance. The calculated solvent association energy does not saturate, and it remains favorable to attach additional water molecules to the existing water network. The calculated IR spectra shifts supports the formation stronger hydrogen bonding, while the electrostatic potential (ESP) plot supports the existence of weaker electrostatic interaction in the studied clusters. The polarizabilities for the ground state clusters were found to increase monotonically with the cluster size. The presence of additional electrostatic bonding between water and DMSO, devastates the linear hydrogen-bonding network.

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Structures, energies, and bonding in the microsolvation of Na+

Ramírez-Rodríguez

Restrepo

2021

Chemical Physics

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Microsolvation of sodium ion in acetonitrile clusters: Structure and energetic trend by first principle study

Cited by 7 publications

References 59 publications

Gas‐phase thermochemistry of noncovalent ligand–alkali metal ion clusters: An impact of low frequencies

Gas‐phase thermochemistry of noncovalent ligand–alkali metal ion clusters: An impact of low frequencies

Microsolvation of DMSO: Density functional study on the structure and polaraizabilities

Structures, energies, and bonding in the microsolvation of Na+

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