In this work, a theoretical investigation of the IR stretching bands of water molecules and their deuterated analogues in complexes with triacetin was carried out using density functional theory (DFT) methods. Molecular models of a triacetin dimer with different types of hydrogen bonds single and double as well as water clusters were constructed. Thermodynamic parameters of complex association, including enthalpy and equilibrium constants, were calculated with consideration of basis set superposition error. Model IR absorption bands were generated using Gaussian profiles that account for Fermi resonance and show good agreement with experimental data. It was established that the complex with a single hydrogen bond is energetically more stable than the one with a double bond, and that the presence of a water bridge affects the association parameters for the addition of a second water molecule. The results support experimental observations on the structure and dynamics of hydrogen bonding in triglyceride water systems, contributing to the understanding of fat hydration. Keywords: triglycerides, hydrogen bonding, density functional theory, fat hydration, association thermodynamics, IR spectroscopy.

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.