TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut6357-6365
Sivumäärä9
JulkaisuJournal of Physical Chemistry Part B
Vuosikerta119
Numero21
DOI - pysyväislinkit
TilaJulkaistu - 28 toukokuuta 2015
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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.