The conglomerate crystal formation of methoxetamine salts in the presence of some organic achiral anions: a theoretical approach

ABSTRACT Density functional theory (DFT) calculations were made to investigate the interaction between enantiomers of methoxetamine (R & S) and achiral organic reagents, such as oxalate, succinate, fumarate, maleate, glutarate, adipate, pimelate, and suberate anions. The obtained results indicate that the oxalate and maleate anions have a greater ability to form conglomerate crystal of methoxetamine in the gas phase and in solution with chloroform, ethanol, and water. Results of the energy analysis reveal that, in comparison to gas phase and chloroform, the Gibbs energy, enthalpy, and internal thermal energy become more positive in the presence of water and ethanol solvents, confirming the negative effect of solvent polarity on enantiomer separation. It should also be noted that the presence of carbon-chain lengths greater than 3 atoms in organic reagents is not suitable for enantiomer separation and conglomerate crystal formation. . Graphical abstract