The compatibility of components in propellants is an important index for evaluating the storage stability and use reliability. The definition, theoretical criteria, experimental and theoretical study methods for the compatibility of propellants are outlined. Methods for measuring and improving the compatibility of multi-components are reviewed emphatically.
Ab initio MO calculations at MP2/6-31G* level were performed on hydroxyl derivatives of tetrazole and their anions. Their fully optimized geometries, electronic structures, IR spectra and thermodynamic functions are reported. The calculation results show that all the titled compounds are practically planar and aromatic. The N4 atom on the ring is most negatively charged. The N-hydroxytetrazoles are more stable than the C-hydroxytetrazoles. The thermodynamic properties of the titled compounds are similar. Theoretische Untersuchung von Tetrazol und seinen Derivaten: 4. Ab initio Untersuchung von Hydroxyl-Derivaten des Tetrazols Ab initio MO Berechnungen beim MP2/6-31G* Niveau wurden durchgeführt an Hydroxyl-Derivaten von Tetrazol und seinen Salzen. Über ihre vollständig optimierten Geometrien, elektronischen Strukturen, IR-Spektren und thermodynamischen Funktionen wird berichtet. Die Rechenergebnisse zeigen, daß alle genannten Verbindungen praktisch planar und aromatisch sind. Das N4-Atom im Ring ist meistens negativ geladen. Die N-Hydroxytetrazole sind stabiler alsdie C-Hydroxytetrazole. Die thermodynamischen Eigenschaften der genannten Verbindungen sind ähnlich. Étude théorique du tétrazole et de ses dérivés: 4. Étude ab initio des dérivés hydroxyle du tétrazole Des calculs MO ab initio ont été effectués au niveau MP2/6-31G* sur des dérivés hydroxyle du tétrazole et de ses sels. On présente leurs géométries, leurs structures électroniques, leurs spectres IR et leurs fonctions thermodynamiques entièrement optimisés. Les résultats de calculs montrent que tous les composés cités sont pratiquement planaires et aromatiques. L'atome N4 du composé cyclique est le plus souvent chargé négativement. Les N-hydroxytetrazoles sont plus stables que les C-hydroxytetrazoles. Les composes en question possèdent des propriétés thermodynamiques semblables.
Abstract The semi-empirical MO AMI method has been employed to investigate the mechanism of the alkaline SN2 hydrolysis of methyl nitrate and the influence of the solvent on the hydrolysis reaction. The activation energy calculated is 50.61 kJ/mol for the hydrolysis in gas phase, however when the solvent effect is taken into account, it is increased to 89.65 kJ/mol and in agreement with the experimental result(82.42 kJ/mol). It is shown that the solvation energy is an important source of the activation energy.
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