A theoretical approach to the description of thermal dissociation of N,N,N-trimethylmethanaminium halides

MNDO/d and PM3 quantum chemistry methods were used to examine reaction path ways and predict thermodynamic and kinetic barriers for the thermal dissoci ation of isolated conglomerates of N,N,N-trimethylmethanaminium cations (TM A(+)) and halide anions (X = Cl-, Br- and I-). Theoretically obtained chang es in enthalpy and entropy for the above-mentioned process were subsequentl y supplemented with theoretically determined crystal lattice energies, that enabled prediction of relevant characteristics for the dissociation of cry stalline phases. Data thus obtained compare only qualitatively with those a vailable in literature and resulting predominantly from thermoanalytical in vestigations, although values of theoretical characteristics generally foll ow the same trends as experimental ones.