Abstract
The structural study of the non-covalent interactions in the ternary mixture of benzylamine (BA), ethanol and benzene has been attempted through Density Functional Theory (DFT) calculation. The optimized structure of monomers (BA, ethanol and benzene), BA dimer and their complexes (BA-benzene, BA-ethanol, BA-ethanol-benzene) and their interaction energies are used to describe the intermolecular interaction. In addition to conventional H-bonding, the stability of the system is found to depend on several other interactions such as CH/π, NH/π, OH/π interactions. The Fourier Transform InfraRed (FTIR) spectroscopy technique is also used to study the molecular interaction. An interpretation of the IR stretching bands based on the interaction is also provided. The variation in IR band position and intensity of spectra with change in concentration of the mixture shows that different kinds of interactions are present in the mixture. The strength of these interactions varies with concentration. At lower concentration of benzylamine, weak OH/π interaction between benzene and ethanol takes place, while at other mole fractions, N-H-----O, O-H------N or NH/π interaction are present between the molecules.
Highlights
The widespread uses of amine[1] and the presence of the amine group in many compounds of biological interest, make it an interesting functional group
The structural study of the non-covalent interactions in the ternary mixture of benzylamine (BA), ethanol and benzene have been attempted through Density Functional Theory (DFT) calculation
The intermolecular interaction predominantly controls the molecular mechanism of the substance and its understanding helps in the improvement of the properties of the system[8]
Summary
The widespread uses of amine[1] and the presence of the amine group in many compounds of biological interest, make it an interesting functional group. There are several studies done on the binary liquid mixture comprising primary amine, secondary amine, tertiary amine and cyclic amine with aromatic hydrocarbon, alcohol, non-ionic solvents and cyclic ether[3,4,5,6,7]. In view of the importance of mixture of BA with other organic compounds and to engineer the properties of such mixture, the knowledge of intermolecular interaction is a must. The intermolecular interaction predominantly controls the molecular mechanism of the substance and its understanding helps in the improvement of the properties of the system[8]. The molecular interaction study of BA with aromatic substance in the polar environment is undertaken via theoretical quantum chemical calculation and experimental FTIR spectroscopy
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