ISSN:
1572-8943
Keywords:
decomposition
;
kinetics
;
N,N,N-trimethylmethanaminium halides
;
theory
;
thermodynamics
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract MNDO/d and PM3 quantum chemistry methods were used to examine reaction pathways and predict thermodynamic and kinetic barriers for the thermal dissociation of isolated conglomerates of N,N,N-trimethylmethanaminium cations (TMA+) and halide anions (X = Cl−, Br− and I−). Theoretically obtained changes in enthalpy and entropy for the above-mentioned process were subsequently supplemented with theoretically determined crystal lattice energies, that enabled prediction of relevant characteristics for the dissociation of crystalline phases. Data thus obtained compare only qualitatively with those available in literature and resulting predominantly from thermoanalytical investigations, although values of theoretical characteristics generally follow the same trends as experimental ones.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1010185422885
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