M. C. Sekhar, M. Gowrisankar, A. Venkatesulu
Sep 1, 2016
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Journal
Journal of Molecular Liquids
Abstract
Abstract The intermolecular interactions between 2-chloroaniline + substituted ethanol binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Thermophysical properties of 2-chloroaniline (2CA) and 2-aminoethanol (2AE), 2-chloroethanol (2CE), 2-phenylethanol (2PE) binary mixtures are studied at ambient atmospheric pressure over the entire composition range and at T = (303.15 K–318.15 K). Excess properties derived from the experimental ones were correlated using Redlich-Kister (RK) equation, for binary mixtures. In the present study the calculated excess properties are discussed in terms of molecular interactions of binary mixtures. The existence of the hydrogen bonding in the binary mixtures of 2-chloroaniline with substituted ethanol's were further conformed by high level theoretical calculation namely, the density functional theory (DFT-B3LYP) of 6-311 ++G (d, p) basis set was used to study the geometries, bond characteristics, interaction energies and noncovalent interaction plots (NCI) of the hydrogen bonded complexes in gas phase were investigated via quantum chemical calculations.