title: Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering.
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.
authors.affiliation: †Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
authors.forename: Jana
authors.initials: J
authors.lastname: Hladílková
authors.affiliation: ‡Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble cedex 9, France.
authors.forename: Henry E
authors.initials: HE
authors.lastname: Fischer
authors.affiliation: †Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
authors.affiliation: †Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
authors.forename: Philip E
authors.initials: PE
authors.lastname: Mason