Abstract
Quantum chemical modeling is used to study the equilibrium geometric parameters and atomic charges in molecules of ethylenediamine (En) in the free state, methanol (MeOH), acetonitrile (AN), N,N‑dimethylformamide (DMF) and dimethylsulfoxide (DMSO), along with the Gibbs energies and enthalpies of amine solvation in the considered solvents. It is found that the conformational state of En is approximately the same in each solvent. In aprotic solvents, the solvation of En proceeds mainly because of the universal type of interactions between amine molecules and solvent molecules; in methanol, solvation energy of En and the solvate’s stability are determined by both universal and specific types of solute–solvent interactions with the contribution from the universal type of interactions predominating.
Published Version
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