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Hydrogen bond interactions between acetone and supercritical water
Tertius L Fonseca1, Kaline Coutinho, Sylvio Canuto
1Instituto de Física, Universidade Federal de Goiás, CP 131, 74001-970, Goiânia GO, Brazil. tertius@if.ufg.br
Acetone and supercritical water form stable hydrogen bonds, with one bond being most common. This interaction significantly impacts acetone
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Chemical Physics
Background:
- Supercritical fluids, like water, exhibit unique solvent properties due to tunable density and dielectric constant.
- Understanding solute-solvent interactions is crucial for designing chemical processes in supercritical water.
- Acetone's solvation in supercritical water is not fully characterized, particularly regarding hydrogen bonding.
Purpose of the Study:
- To investigate hydrogen bond interactions between acetone and supercritical water.
- To determine the energetic stability of the acetone-water complex under supercritical conditions.
- To elucidate the role of hydrogen bonding in acetone's solvation properties.
Main Methods:
- Employed a combined and sequential Monte Carlo/quantum mechanics (S-MC/QM) approach.
- Utilized quantum mechanics (QM) calculations at the MP2/aug-cc-pVDZ level.
- Analyzed simulation results for various supercritical states.
Main Results:
- Dominant configurations featured one hydrogen bond between acetone and supercritical water.
- The acetone-water complex is more energetically stable under supercritical conditions than ambient.
- Complex stability showed minimal sensitivity to temperature and pressure variations.
Conclusions:
- Single hydrogen bonds are key to acetone solvation in supercritical water.
- Supercritical conditions enhance the stability of the hydrogen-bonded acetone-water complex.
- Hydrogen bonding plays a significant role in the solvation behavior of acetone.
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