Abstract
Fourier transform infrared spectroscopy (FT-IR) has been employed to obtain information about the nature of interactions in the liquid solutions of pure solvents and their mixtures of m-chlorotoluene (MCT) with 1-alkanol systems at different mole fractions. Furthermore, densities (ρ) and speeds of sound (u) of binary mixtures of MCT with a set of five 1-alkanols, namely, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol, were measured as a function of composition at 298.15 K. From the experimental quantities, the excess volumes (VE), isentropic compressibility (ks), and excess isentropic compressibility (ksE) were calculated for the binary mixtures over the entire composition range and under the atmospheric pressure. These excess properties (VE) and (ksE) were correlated with the Redlich–Kister polynomial equation. Additionally, theoretical density functional theory calculations and natural bond orbital analyses were carried out to further discern the nature and strength of interactions between MCT and 1-alkanols. Moreover, the recorded FT-IR spectra-derived excess properties and quantum chemically derived data revealed the presence of interactions between component molecules in binary liquid solutions.
Highlights
Over the last several years, hydrogen bonding comprising the component molecules is found as the major path for academic and industrial communities to analyze the nature of the molecular interactions in solution chemistry as well as design of applications in engineering and pharmaceutical sciences
There are still some unfilled gaps in understanding the nature of different molecular interactions that exist in liquid mixtures
The present study investigates the intermolecular interactions between straight-chain 1-alkanols of C3−C7 chain length and m-chlorotoluene (MCT) at various compositions of binary liquid mixtures
Summary
Over the last several years, hydrogen bonding comprising the component molecules is found as the major path for academic and industrial communities to analyze the nature of the molecular interactions in solution chemistry as well as design of applications in engineering and pharmaceutical sciences. There are still some unfilled gaps in understanding the nature of different molecular interactions that exist in liquid mixtures. This is partly due to scarcity of spectral evidences and sound theoretical data.−. This is partly due to scarcity of spectral evidences and sound theoretical data.1−4 In this context, 1-alkanols are polar and self-associated molecules that form a network of H bonds in solution. 1-alkanols are cheap and used as solvents in a variety of chemical and technological processes.− the knowledge of excess thermodynamic properties of binary liquid mixtures containing halogenated hydrocarbons is very staple due to their practical applications in various fields, including detergents, rubber, plastics, and aerosol propellants. The m-chlorotoluene (MCT) solvent is one of the methyl substituted halo-benzenes that is used as an intermediate in pesticide pharmaceutical and dye industries.
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