Experimental evidence and computational results in the investigation of thermodynamic properties and molecular structure of hydrogen-bonded cyclohexylamine and ethyl methyl ketone system

Abstract

Combining experimental and computational study is a fundamental and attractive method for analyzing intermolecular hydrogen bonds and specific interactions in binary mixtures of different liquids. An experimental and computational investigation of the structural interactions between the molecules of cyclohexylamine and ethyl methyl ketone (EMK) is presented. In the experimental part of the work, the density of mixtures of cyclohexylamine and EMK in the specific mole fractions is reported at 298.15, 303.15, 308.15, and 313.15 K and at an absolute pressure of 86.7 kPa. Densities data have been used to evaluate the excess molar volumes, the thermal expansion coefficients, and the isothermal coefficient of pressure excess molar enthalpy. The Jouyban–Acree model has been used for mathematical correlation of the densities. Using the Redlich-Kister equation, the results of excess molar volumes were fitted. Through computational technics such as density functional theory (DFT), quantum theory of atoms in molecules (QTAIM), and also molecular dynamics (MD) simulations, the analysis of intermolecular hydrogen-bonded associations has been accomplished. MD simulations computed density and radial distribution functions (RDFs) in the liquid phase at 298.15 K and at 1 atm.