SIMULATION OF THE INFRARED-SPECTRA OF ACETAMIDE BY AN EXTENDED MOLECULAR MECHANICS METHOD

A study of the infrared absorption spectrum of acetamide by an extende d molecular mechanics method has been carried out using an empirical f orce field, which includes the equilibrium charges and charge fluxes a s coulomb potential parameters. The spectrum of matrix-isolated acetam ide is simulated. The structural parameters and heat of formation of a cetamide have been computed. The matrix-isolated spectra of CH3COND2 a nd CD3CONH2 have also been simulated. The vibrational frequencies of s everal deuterium-labelled acetamides have been calculated. The overall agreement between the predicted and experimental vibrational frequenc ies is good.