857372-83-9Relevant academic research and scientific papers
Supramolecular assembly and Ab initio quantum chemical calculations of 2-hydroxyethylammonium salts of para-substituted benzoic acids
Crisan, Manuela,Bourosh, Paulina,Chumakov, Yurii,Petric, Mihaela,Ilia, Gheorghe
, p. 143 - 154 (2013)
Crystal structures of seven salts of 2-hydroxyethylamine with benzoic acid (1) and different substituted benzoic acids, such as p-methylbenzoic acid (2), p-methoxybenzoic acid (3), p-hydroxybenzoic acid (4), p-chlorobenzoic acid (5), p-bromobenzoic (6), and p-iodobenzoic (7) have been studied. The salts units of 1-7 serve as building blocks (BB) of the supramolecular architecture. In a crystal they are held together via proton-transferred N-H...O and normal O-H...O hydrogen bonds. The substituents on anions influence dipole-dipole interactions between anions and cations in molecular aggregates. As a result, they are organized in building blocks either via one charge-assisted (1, 2) hydrogen bond or via two (3-7) hydrogen bonds. The dispersion interaction significantly contributes to intermolecular force fields driving the organization of hydrogen bonds in BB. In all studied compounds, building blocks are consolidated into 2-D layers through the N-H...O and O-H...O hydrogen bonds. For the crystal structures of 2-7, with non-centrosymmetric space groups and the BB self-assembled by two hydrogen bonds, the macroscopic polarizations of a unit cell is practically perpendicular to the layers.
