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1 Polish Journal of Chemistry

1 2003

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Theoretical (DFT in Vacuo) Studies on the Structure of 2-(_-Aminoethyl)-pyridine - an Agonist of the Histamine H1Receptor. Comparison with Experiment (FT-IR in Apolar Solvent)

Raczyńska E., Darowska M., Rudka T.

Polish Journal of Chemistry

2003

Vol. 77 / nr 11

1529-1546

Preliminary quantum-chemical calculations (DFT) were performed for 2-(_-aminoethyl)- pyridine (AEP). In calculations, rotational isomerism around the single C-C and C-N bonds of the chain aminoethyl group in AEPwas considered. Nine stable conformations (four trans and five gauche) with similar Gibbs energies were found. For all of them, vibrational frequencies were calculated at the DFT(B3LYP)/6-31G* level. Infrared (FT-IR) spectra were recorded in apolar solvent (CCl4) for various concentrations of AEP, and compared with those found by computations. The comparison shows that in apolar CCl4 solution AEP exists as a mixture of different conformers. Analysis of the experimental stretching NH and CH vibrations, and the bending in-plane NH vibrations suggests that all nine conformers of AEP can be present in CCl4 solution.