NL
Department
Departement of Chemistry
Research Interests
chimie théorique, structure et reactivité
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Recent Publications
2024-05-16
Formation of hydrogen bonding network of methane sulfonic acid at low degree of hydration (MSA)m·(H2O)n (m = 1–2 and n = 1–5)
This study employs ab initio calculations based on density functional theory (DFT) to investigate the
structural properties, 1H-NMR spectra, and vibrational spectra of methane sulfonic acid (MSA) at
low degree of hydration. The findings reveal that energetically stable structures are formed by small
clusters consisting of one or two MSA molecules (m = 1 and 2) and one or two water molecules in
(MSA)m·(H2O)n (m = 1–2 and n = 1–5).These stable structures arise from the formation of strong cyclic
hydrogen bonds between the proton of the hydroxyl (OH) group in MSA and the water molecules.
However, clusters containing three or more water molecules (n > 2) exhibit proton transfer from MSA
to water, resulting in the formation of ion-pairs composed of CH3SO3
− and H3O+
species. The measured
1H-NMR spectra demonstrate the presence of hydrogen-bonded interactions between MSA and
water, with a single MSA molecule interacting with water molecules. This interaction model accurately
represents the hydrogen bonding network,
structural properties, 1H-NMR spectra, and vibrational spectra of methane sulfonic acid (MSA) at
low degree of hydration. The findings reveal that energetically stable structures are formed by small
clusters consisting of one or two MSA molecules (m = 1 and 2) and one or two water molecules in
(MSA)m·(H2O)n (m = 1–2 and n = 1–5).These stable structures arise from the formation of strong cyclic
hydrogen bonds between the proton of the hydroxyl (OH) group in MSA and the water molecules.
However, clusters containing three or more water molecules (n > 2) exhibit proton transfer from MSA
to water, resulting in the formation of ion-pairs composed of CH3SO3
− and H3O+
species. The measured
1H-NMR spectra demonstrate the presence of hydrogen-bonded interactions between MSA and
water, with a single MSA molecule interacting with water molecules. This interaction model accurately
represents the hydrogen bonding network,
Citation
M. LATELLI Nadjia, (2024-05-16), "Formation of hydrogen bonding network of methane sulfonic acid at low degree of hydration (MSA)m·(H2O)n (m = 1–2 and n = 1–5)", [international] Scientific Reports , Nature