AI Article Synopsis
- Neutron diffraction with isotopic substitution was used to study aqueous solutions of isopropyl alcohol and isopropylamine, focusing on how their hydration differs.
- This study helps validate molecular dynamics simulations of these systems, ensuring the models accurately reflect experimental data.
- Despite both molecules having similar hydrogen bonding capabilities, the results reveal notable differences in how the hydroxyl and amino groups are hydrated.
Article Abstract
Neutron diffraction with isotopic substitution was performed on aqueous solutions of isopropyl alcohol and isopropylamine. The difference between these two measurements primarily contains information about the different hydration of the alcohol and amino group. This data is used as a test of the accuracy of molecular dynamic simulations of the same systems. Having established the level of accuracy of the modeling, it is employed as an interpretive tool for the experimental data. Even though the alcohol and the amine possess comparable hydrogen bonding capabilities, consisting respectively of either two hydrogen bond acceptors and one donor, or two hydrogen bond donors and one acceptor, we find significant differences in the hydration of the hydroxyl and amino groups.
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