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 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.
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.
