Abstract
Quantum chemical calculations employing the MP2/aug-cc-pVDZ model chemistry have been used to investigate the structure of mono- and diprotonated forms of cyclohexyldiamine (CHDA) isomers. The strength of the intramolecular hydrogen bonds and ion–dipole interactions between the amino groups, which play a key role in the conformational behaviour of the monoprotonated forms, is estimated by isodesmic reactions and electrostatic calculations. The energy variations found for the diprotonated forms are explained by the electrostatic repulsions between the amino groups. From the Gibbs energies and enthalpies calculated for the neutral and protonated CHDAs, the gas-phase basicities and proton affinities of the neutral and monoprotonated forms were determined and discussed.
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