Theoretical study on the structures of ethanolamine and its water complexes using the Hamiltonian algorithm

We try to optimize the structures of monoethanolamine (MEA), MEA dimer, MEA + two water molecules, and MEA dimer + four water molecules as the model of MEA in aqueous solutions using the Hamiltonian algorithm. We found the most stable MEA backbones are all gauche structures. The MEA in aqueous solution seems to exist as dimer or larger aggregates. As the base, the water molecule would be more important than another MEA because of the hydrogen bond networks.