Structures, binding and clustering energies of Cu2+ (MeOH) n= 1-8 clusters and temperature effects: A DFT study

TE Da-yang, K Alhameedi, JJ Fifen, M Nsangou - Polyhedron, 2023 - Elsevier
The study of Cu 2+-methanol interactions allows the understanding of metal-alcohol
interactions present in many biological and biochemical processes. This work proposes to …

Solvation energies of ferrous ion in methanol at various temperatures

O Boukar, JJ Fifen, A Malloum, M Nsangou… - Journal of Molecular …, 2022 - Elsevier
The accurate determination of the solvation free energies or solvation enthalpies of ferrous
ion in a given medium is subject to the determination of the most favored structures of the …

[HTML][HTML] Potential energy surfaces of the Cu2+ (MeOH) n= 1-8 clusters in solution phase

TE Da-yang, JJ Fifen, M Nsangou, J Conradie - Results in Chemistry, 2023 - Elsevier
In the present work, we have studied the effects of the implicit solvent on the structural and
energetic parameters of Cu 2+(MeOH) n= 1-8 clusters. Initially, we explored the potential …

Structures, temperature effect, binding and clustering energies of Cu2+ (MeOH) n= 1-8 clusters and extrapolations

TE Da-yang, JJ Fifen, J Conradie… - Journal of Molecular …, 2022 - Elsevier
Copper plays an important role in many physiological biochemical and biological processes.
This work sets out to investigate structures, relative stabilities, temperature-dependence of …

Comparative review of structural parameters of the nearest surrounding of monoatomic cations in water and methanol media

PR Smirnov - Russian Journal of General Chemistry, 2013 - Springer
Literature data on structure of coordination sphere of selected monoatomic cations in
aqueous and methanol solutions have been reviewed and compared. The following …

Binding of monovalent and multivalent metal cations to polyethylene oxide in methanol probed by electrophoretic and diffusion NMR

M Giesecke, F Hallberg, Y Fang… - The Journal of Physical …, 2016 - ACS Publications
Complex formation in methanol between monodisperse polyethylene oxide (PEO) and a
large set of cations was studied by measuring the effective charge acquired by PEO upon …

Structural changes of water caused by non-electrolytes: volumetric and compressibility approach for urea-like analogues

J Wawer, J Krakowiak - Journal of Molecular Liquids, 2018 - Elsevier
Hydration of thiourea (TU), hydroxyurea (HU, hydroxycarbamide), acetone (AC, 2-
propanone) and dimethyl sulfoxide (DMSO) has been investigated with the help of the …

Exploration of the potential energy surfaces of the Cu2+ (MeOH) n= 9, 10 clusters: Solvent phase vs gas phase

TE Da-yang, JJ Fifen, J Conradie - Chemical Physics, 2025 - Elsevier
In the present work, we investigated the potential energy surfaces (PESs) of the structures of
the Cu 2+ ion in methanol clusters in two different media: gas and solvent phases. The …

Acoustic and volumetric studies on water+ diethylene glycol mixtures in a wide temperature range. Comparison with mixtures of water with tri-and tetraethylene glycol

K Klimaszewski, E Stronka-Lewkowska… - Journal of Molecular …, 2016 - Elsevier
Densities (ρ) and sound velocity (u) were measured in the binary liquid mixture of water and
diethylene glycol-water (DEG) over the entire mixture composition range. Density values …

Solvation energies of the ferrous ion in water and in ammonia at various temperatures

O Boukar, JJ Fifen, J Conradie… - Journal of Molecular …, 2024 - Springer
Context The solvation of metal ions is crucial to understanding relevant properties in
physics, chemistry, or biology. Therefore, we present solvation enthalpies and solvation free …