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- W2054681775 abstract "Theoretical Investigations on the Decomposition Equilibrium of Urea in Gaseous State and Aqueous SolutionThere is empirical evidence that among the two possible decomposition equilibria of urea in the gaseous and aqueous states the desammonation process prevails. In the present work the thermodynamic and kinetic conditions of desammonation and dehydration based on intramolecular mechanisms were examined by means of quantum chemical methods. The application of MNDO method yields correct structural data, dipole moments and ionisation potentials; the solvation is taken into account using NDDO based solvation and reaction field models. Maximum deviations concerning enthalpies of formation in π-electron rich compounds reach up to 40kJ/mole. A detailed examination of the energy hyperfaces reveals that the dehydration is kinetically hindered by a significantly high activation barrier. This situation is not essentially altered by taking into account nonspecific solvent effects in aqueous solution." @default.
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- W2054681775 date "1983-01-01" @default.
- W2054681775 modified "2023-09-24" @default.
- W2054681775 title "Theoretische Untersuchungen zum Zerfallsgleichgewicht des Harnstoffs in Gasphase und in wäßriger Lösung" @default.
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- W2054681775 doi "https://doi.org/10.1002/prac.19833250511" @default.
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