Correlation models in the studies of structure and properties of amides

Abstract

The structures of the row of amides of saturated hydrocarbons were investigated. The amides of C₁-C₅ row were investigated. The equilibrium geometries of molecules were identified. The total electronic energies were computed at SCF, MP2 and PM3 levels of theory. The enthalpies of formation were computed at PM3 level of theory. The possibility of existence of several types of correlations was explored. The set of molecular properties was computed including: ionization potentials, partial charges on nitrogen atoms, protonation energies. Several correlations were identified including: linear relationship between experimental enthalpies and number of atoms, experimental enthalpies and SCF total electronic energies, MP2 and SCF total electronic energies, logarithm of ionization potential and the protonation energies for the series of amides.